N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide

C30H35Cl2N5O2 — CID 44534310

IUPACN-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1ccc2[nH]cc(C3CCN(CCC4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2n1
InChIInChI=1S/C30H35Cl2N5O2/c1-20(38)34-28-6-5-27-30(35-28)24(19-33-27)23-11-14-36(15-12-23)13-8-21-9-16-37(17-10-21)29(39)7-3-22-2-4-25(31)26(32)18-22/h2-7,18-19,21,23,33H,8-17H2,1H3,(H,34,35,38)/b7-3+
InChIKeyXBHLFXWGIMCKOQ-XVNBXDOJSA-N
MW568.55 g/mol
LogP6.35
Rot. Bonds7

About N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide

N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide (PubChem CID 44534310) has the molecular formula C30H35Cl2N5O2 and a molecular weight of 568.55 g/mol. Its IUPAC name is N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide
PubChem CID44534310
Molecular FormulaC30H35Cl2N5O2
Molecular Weight568.55 g/mol
Exact Mass567.22
IUPAC NameN-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1ccc2[nH]cc(C3CCN(CCC4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2n1
InChIInChI=1S/C30H35Cl2N5O2/c1-20(38)34-28-6-5-27-30(35-28)24(19-33-27)23-11-14-36(15-12-23)13-8-21-9-16-37(17-10-21)29(39)7-3-22-2-4-25(31)26(32)18-22/h2-7,18-19,21,23,33H,8-17H2,1H3,(H,34,35,38)/b7-3+
InChIKeyXBHLFXWGIMCKOQ-XVNBXDOJSA-N
XLogP6.35
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide with MolForge

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 142173273
N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-methyl-1H-indol-5-yl]methanesulfonamide
CID 44534323
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534044
(E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 45481005
3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 70166096
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534340
1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 44534136
(E)-3-(3,4-dichlorophenyl)-1-[4-[[(3R,4R)-3-hydroxy-4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534008
(E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 25033361
4-fluoro-N-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 10959868
1-ethyl-3-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea
CID 11808793
N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pentanamide
CID 10925076

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide (CID 44534310) is N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide is CC(=O)Nc1ccc2[nH]cc(C3CCN(CCC4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2n1.
What is the InChIKey of N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide?
The InChIKey is XBHLFXWGIMCKOQ-XVNBXDOJSA-N. The full InChI is InChI=1S/C30H35Cl2N5O2/c1-20(38)34-28-6-5-27-30(35-28)24(19-33-27)23-11-14-36(15-12-23)13-8-21-9-16-37(17-10-21)29(39)7-3-22-2-4-25(31)26(32)18-22/h2-7,18-19,21,23,33H,8-17H2,1H3,(H,34,35,38)/b7-3+.
What are the key properties of N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide?
N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide has a molecular weight of 568.55 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide is sourced from PubChem (CID 44534310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).