[1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide

C100H106N18O8 — CID 165040438

IUPAC[1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2ccc3cc(C(=O)N4CCCCC4)cnc32)c1.NCc1ccc(-n2ccc3cc(C(=O)N4CCCCC4)cnc32)cc1.NCc1cccc(-n2ccc3cc(C(=O)N4CCCCC4)cnc32)c1.O=C(c1cnc2c(ccn2-c2ccc(CO)cc2)c1)N1CCCCC1.O=C(c1cnc2c(ccn2-c2cccc(CO)c2)c1)N1CCCCC1
InChIInChI=1S/C20H20N4O2.2C20H22N4O.2C20H21N3O2/c21-18(25)14-5-4-6-17(12-14)24-10-7-15-11-16(13-22-19(15)24)20(26)23-8-2-1-3-9-23;21-13-15-4-6-18(7-5-15)24-11-8-16-12-17(14-22-19(16)24)20(25)23-9-2-1-3-10-23;21-13-15-5-4-6-18(11-15)24-10-7-16-12-17(14-22-19(16)24)20(25)23-8-2-1-3-9-23;24-14-15-4-6-18(7-5-15)23-11-8-16-12-17(13-21-19(16)23)20(25)22-9-2-1-3-10-22;24-14-15-5-4-6-18(11-15)23-10-7-16-12-17(13-21-19(16)23)20(25)22-8-2-1-3-9-22/h4-7,10-13H,1-3,8-9H2,(H2,21,25);4-8,11-12,14H,1-3,9-10,13,21H2;4-7,10-12,14H,1-3,8-9,13,21H2;4-8,11-13,24H,1-3,9-10,14H2;4-7,10-13,24H,1-3,8-9,14H2
InChIKeyOAPUEDSZNVFLBA-UHFFFAOYSA-N
MW1688.07 g/mol
LogP15.26
Rot. Bonds15

About [1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide

[1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide (PubChem CID 165040438) has the molecular formula C100H106N18O8 and a molecular weight of 1688.07 g/mol. Its IUPAC name is [1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name[1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
PubChem CID165040438
Molecular FormulaC100H106N18O8
Molecular Weight1688.07 g/mol
Exact Mass1686.84
IUPAC Name[1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2ccc3cc(C(=O)N4CCCCC4)cnc32)c1.NCc1ccc(-n2ccc3cc(C(=O)N4CCCCC4)cnc32)cc1.NCc1cccc(-n2ccc3cc(C(=O)N4CCCCC4)cnc32)c1.O=C(c1cnc2c(ccn2-c2ccc(CO)cc2)c1)N1CCCCC1.O=C(c1cnc2c(ccn2-c2cccc(CO)c2)c1)N1CCCCC1
InChIInChI=1S/C20H20N4O2.2C20H22N4O.2C20H21N3O2/c21-18(25)14-5-4-6-17(12-14)24-10-7-15-11-16(13-22-19(15)24)20(26)23-8-2-1-3-9-23;21-13-15-4-6-18(7-5-15)24-11-8-16-12-17(14-22-19(16)24)20(25)23-9-2-1-3-10-23;21-13-15-5-4-6-18(11-15)24-10-7-16-12-17(14-22-19(16)24)20(25)23-8-2-1-3-9-23;24-14-15-4-6-18(7-5-15)23-11-8-16-12-17(13-21-19(16)23)20(25)22-9-2-1-3-10-22;24-14-15-5-4-6-18(11-15)23-10-7-16-12-17(13-21-19(16)23)20(25)22-8-2-1-3-9-22/h4-7,10-13H,1-3,8-9H2,(H2,21,25);4-8,11-12,14H,1-3,9-10,13,21H2;4-7,10-12,14H,1-3,8-9,13,21H2;4-8,11-13,24H,1-3,9-10,14H2;4-7,10-13,24H,1-3,8-9,14H2
InChIKeyOAPUEDSZNVFLBA-UHFFFAOYSA-N
XLogP15.26
TPSA326.24 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001688.07
LogP ≤ 515.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze [1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide?
The IUPAC name of [1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide (CID 165040438) is [1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide.
What is the SMILES notation for [1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide?
The canonical SMILES for [1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide is NC(=O)c1cccc(-n2ccc3cc(C(=O)N4CCCCC4)cnc32)c1.NCc1ccc(-n2ccc3cc(C(=O)N4CCCCC4)cnc32)cc1.NCc1cccc(-n2ccc3cc(C(=O)N4CCCCC4)cnc32)c1.O=C(c1cnc2c(ccn2-c2ccc(CO)cc2)c1)N1CCCCC1.O=C(c1cnc2c(ccn2-c2cccc(CO)c2)c1)N1CCCCC1.
What is the InChIKey of [1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide?
The InChIKey is OAPUEDSZNVFLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2.2C20H22N4O.2C20H21N3O2/c21-18(25)14-5-4-6-17(12-14)24-10-7-15-11-16(13-22-19(15)24)20(26)23-8-2-1-3-9-23;21-13-15-4-6-18(7-5-15)24-11-8-16-12-17(14-22-19(16)24)20(25)23-9-2-1-3-10-23;21-13-15-5-4-6-18(11-15)24-10-7-16-12-17(14-22-19(16)24)20(25)23-8-2-1-3-9-23;24-14-15-4-6-18(7-5-15)23-11-8-16-12-17(13-21-19(16)23)20(25)22-9-2-1-3-10-22;24-14-15-5-4-6-18(11-15)23-10-7-16-12-17(13-21-19(16)23)20(25)22-8-2-1-3-9-22/h4-7,10-13H,1-3,8-9H2,(H2,21,25);4-8,11-12,14H,1-3,9-10,13,21H2;4-7,10-12,14H,1-3,8-9,13,21H2;4-8,11-13,24H,1-3,9-10,14H2;4-7,10-13,24H,1-3,8-9,14H2.
What are the key properties of [1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide?
[1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide has a molecular weight of 1688.07 g/mol, XLogP of 15.26, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[3-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;[1-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone;3-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 165040438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).