2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C30H31N7O2 — CID 86268275

IUPAC2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)NCCN1CCCC1
InChIInChI=1S/C30H31N7O2/c1-19-26(34-20(2)28(19)30(39)32-11-14-36-12-5-6-13-36)16-24-23-15-21(8-9-25(23)35-29(24)38)22-17-33-37(18-22)27-7-3-4-10-31-27/h3-4,7-10,15-18,34H,5-6,11-14H2,1-2H3,(H,32,39)(H,35,38)/b24-16-
InChIKeyIBDZSVOHRPWDJU-JLPGSUDCSA-N
MW521.63 g/mol
LogP4.20
Rot. Bonds7

About 2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 86268275) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID86268275
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)NCCN1CCCC1
InChIInChI=1S/C30H31N7O2/c1-19-26(34-20(2)28(19)30(39)32-11-14-36-12-5-6-13-36)16-24-23-15-21(8-9-25(23)35-29(24)38)22-17-33-37(18-22)27-7-3-4-10-31-27/h3-4,7-10,15-18,34H,5-6,11-14H2,1-2H3,(H,32,39)(H,35,38)/b24-16-
InChIKeyIBDZSVOHRPWDJU-JLPGSUDCSA-N
XLogP4.20
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 86268275) is 2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)NCCN1CCCC1.
What is the InChIKey of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is IBDZSVOHRPWDJU-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-19-26(34-20(2)28(19)30(39)32-11-14-36-12-5-6-13-36)16-24-23-15-21(8-9-25(23)35-29(24)38)22-17-33-37(18-22)27-7-3-4-10-31-27/h3-4,7-10,15-18,34H,5-6,11-14H2,1-2H3,(H,32,39)(H,35,38)/b24-16-.
What are the key properties of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 86268275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).