2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

C29H36N4O2 — CID 58544025

IUPAC2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCc1c(/C=C2\C(=O)Nc3cccc(C4CCCCC4)c32)[nH]c2c1C(=O)N(CCN1CCCC1)CC2
InChIInChI=1S/C29H36N4O2/c1-19-25(30-24-12-15-33(29(35)26(19)24)17-16-32-13-5-6-14-32)18-22-27-21(20-8-3-2-4-9-20)10-7-11-23(27)31-28(22)34/h7,10-11,18,20,30H,2-6,8-9,12-17H2,1H3,(H,31,34)/b22-18-
InChIKeyGEFJMARHABTMFJ-PYCFMQQDSA-N
MW472.63 g/mol
LogP4.96
Rot. Bonds5

About 2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 58544025) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID58544025
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCc1c(/C=C2\C(=O)Nc3cccc(C4CCCCC4)c32)[nH]c2c1C(=O)N(CCN1CCCC1)CC2
InChIInChI=1S/C29H36N4O2/c1-19-25(30-24-12-15-33(29(35)26(19)24)17-16-32-13-5-6-14-32)18-22-27-21(20-8-3-2-4-9-20)10-7-11-23(27)31-28(22)34/h7,10-11,18,20,30H,2-6,8-9,12-17H2,1H3,(H,31,34)/b22-18-
InChIKeyGEFJMARHABTMFJ-PYCFMQQDSA-N
XLogP4.96
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (CID 58544025) is 2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is Cc1c(/C=C2\C(=O)Nc3cccc(C4CCCCC4)c32)[nH]c2c1C(=O)N(CCN1CCCC1)CC2.
What is the InChIKey of 2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is GEFJMARHABTMFJ-PYCFMQQDSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-19-25(30-24-12-15-33(29(35)26(19)24)17-16-32-13-5-6-14-32)18-22-27-21(20-8-3-2-4-9-20)10-7-11-23(27)31-28(22)34/h7,10-11,18,20,30H,2-6,8-9,12-17H2,1H3,(H,31,34)/b22-18-.
What are the key properties of 2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 472.63 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(4-cyclohexyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 58544025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).