N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C29H27ClN4O3 — CID 157387274

IUPACN-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCCCC3)C4)ccnc2[nH]1
InChIInChI=1S/C29H27ClN4O3/c30-20-13-19-14-25(29(36)34-11-5-2-6-12-34)37-26(19)22(15-20)21-9-10-31-27-23(21)16-24(33-27)28(35)32-17-18-7-3-1-4-8-18/h1,3-4,7-10,13,15-16,25H,2,5-6,11-12,14,17H2,(H,31,33)(H,32,35)
InChIKeyZNHRLPVMRTUVEB-UHFFFAOYSA-N
MW515.01 g/mol
LogP5.13
Rot. Bonds5

About N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 157387274) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID157387274
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC NameN-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCCCC3)C4)ccnc2[nH]1
InChIInChI=1S/C29H27ClN4O3/c30-20-13-19-14-25(29(36)34-11-5-2-6-12-34)37-26(19)22(15-20)21-9-10-31-27-23(21)16-24(33-27)28(35)32-17-18-7-3-1-4-8-18/h1,3-4,7-10,13,15-16,25H,2,5-6,11-12,14,17H2,(H,31,33)(H,32,35)
InChIKeyZNHRLPVMRTUVEB-UHFFFAOYSA-N
XLogP5.13
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-imidazo[4,5-c]pyridine;hydrochloride
CID 44530371
[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 156015131
[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 156016018
cis-(5-Chloro-2,3-dihydrobenzofuran-2-yl)(4-methyl-3-(methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methanone
CID 49856322
4-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide
CID 127037200
US10072001, Example 116
CID 118537380
US10072001, Example 118
CID 118537479
US10072001, Example 117
CID 118537481
US10072001, Example 61
CID 118537527
5-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide
CID 127036195
4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
CID 163409961
3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
CID 163409962

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 157387274) is N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(NCc1ccccc1)c1cc2c(-c3cc(Cl)cc4c3OC(C(=O)N3CCCCC3)C4)ccnc2[nH]1.
What is the InChIKey of N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is ZNHRLPVMRTUVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c30-20-13-19-14-25(29(36)34-11-5-2-6-12-34)37-26(19)22(15-20)21-9-10-31-27-23(21)16-24(33-27)28(35)32-17-18-7-3-1-4-8-18/h1,3-4,7-10,13,15-16,25H,2,5-6,11-12,14,17H2,(H,31,33)(H,32,35).
What are the key properties of N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 515.01 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 157387274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).