N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide

C28H29N3O3 — CID 177290518

IUPACN-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2cn(C3CCCC(O)C3)c3ccncc23)cc1
InChIInChI=1S/C28H29N3O3/c1-34-27-8-3-2-7-23(27)28(33)30-16-19-9-11-20(12-10-19)25-18-31(21-5-4-6-22(32)15-21)26-13-14-29-17-24(25)26/h2-3,7-14,17-18,21-22,32H,4-6,15-16H2,1H3,(H,30,33)
InChIKeyXRFFQBMPRHJULR-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.12
Rot. Bonds6

About N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide

N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 177290518) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide
PubChem CID177290518
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC NameN-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2cn(C3CCCC(O)C3)c3ccncc23)cc1
InChIInChI=1S/C28H29N3O3/c1-34-27-8-3-2-7-23(27)28(33)30-16-19-9-11-20(12-10-19)25-18-31(21-5-4-6-22(32)15-21)26-13-14-29-17-24(25)26/h2-3,7-14,17-18,21-22,32H,4-6,15-16H2,1H3,(H,30,33)
InChIKeyXRFFQBMPRHJULR-UHFFFAOYSA-N
XLogP5.12
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide (CID 177290518) is N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-c2cn(C3CCCC(O)C3)c3ccncc23)cc1.
What is the InChIKey of N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The InChIKey is XRFFQBMPRHJULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-34-27-8-3-2-7-23(27)28(33)30-16-19-9-11-20(12-10-19)25-18-31(21-5-4-6-22(32)15-21)26-13-14-29-17-24(25)26/h2-3,7-14,17-18,21-22,32H,4-6,15-16H2,1H3,(H,30,33).
What are the key properties of N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide?
N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 455.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(3-hydroxycyclohexyl)pyrrolo[3,2-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 177290518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).