4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

About 4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (PubChem CID 160856972) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

Molecular Properties

Compound Name	4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
PubChem CID	160856972
Molecular Formula	C27H31N5O4
Molecular Weight	489.58 g/mol
Exact Mass	489.24
IUPAC Name	4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
SMILES	CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(C#N)cc3)Cc3cnc(OCCO)cc32)CC1
InChI	InChI=1S/C27H31N5O4/c1-17(2)30-26(34)20-7-9-22(10-8-20)32-23-14-25(36-12-11-33)29-16-21(23)13-24(32)31-27(35)19-5-3-18(15-28)4-6-19/h3-6,14,16-17,20,22,33H,7-13H2,1-2H3,(H,30,34)/b31-24+
InChIKey	SJZFGFPQTHBXTI-QFMPWRQOSA-N
XLogP	3.01
TPSA	127.91 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The IUPAC name of 4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (CID 160856972) is 4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

What is the SMILES notation for 4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The canonical SMILES for 4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(C#N)cc3)Cc3cnc(OCCO)cc32)CC1.

What is the InChIKey of 4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The InChIKey is SJZFGFPQTHBXTI-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-17(2)30-26(34)20-7-9-22(10-8-20)32-23-14-25(36-12-11-33)29-16-21(23)13-24(32)31-27(35)19-5-3-18(15-28)4-6-19/h3-6,14,16-17,20,22,33H,7-13H2,1-2H3,(H,30,34)/b31-24+.

What are the key properties of 4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide has a molecular weight of 489.58 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is sourced from PubChem (CID 160856972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).