2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

C32H37FN4O4S — CID 70905766

IUPAC2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILESCc1c(/C=C2\C(=O)NC3=CCC(S(=O)(=O)Cc4ccc(F)cc4)C=C32)[nH]c2c1C(=O)N(CCN1CCCCC1)CCC2
InChIInChI=1S/C32H37FN4O4S/c1-21-29(34-28-6-5-15-37(32(39)30(21)28)17-16-36-13-3-2-4-14-36)19-26-25-18-24(11-12-27(25)35-31(26)38)42(40,41)20-22-7-9-23(33)10-8-22/h7-10,12,18-19,24,34H,2-6,11,13-17,20H2,1H3,(H,35,38)/b26-19-
InChIKeyDBJUWGCCOBPQNU-XHPQRKPJSA-N
MW592.74 g/mol
LogP4.05
Rot. Bonds7

About 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (PubChem CID 70905766) has the molecular formula C32H37FN4O4S and a molecular weight of 592.74 g/mol. Its IUPAC name is 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
PubChem CID70905766
Molecular FormulaC32H37FN4O4S
Molecular Weight592.74 g/mol
Exact Mass592.25
IUPAC Name2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILESCc1c(/C=C2\C(=O)NC3=CCC(S(=O)(=O)Cc4ccc(F)cc4)C=C32)[nH]c2c1C(=O)N(CCN1CCCCC1)CCC2
InChIInChI=1S/C32H37FN4O4S/c1-21-29(34-28-6-5-15-37(32(39)30(21)28)17-16-36-13-3-2-4-14-36)19-26-25-18-24(11-12-27(25)35-31(26)38)42(40,41)20-22-7-9-23(33)10-8-22/h7-10,12,18-19,24,34H,2-6,11,13-17,20H2,1H3,(H,35,38)/b26-19-
InChIKeyDBJUWGCCOBPQNU-XHPQRKPJSA-N
XLogP4.05
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (CID 70905766) is 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is Cc1c(/C=C2\C(=O)NC3=CCC(S(=O)(=O)Cc4ccc(F)cc4)C=C32)[nH]c2c1C(=O)N(CCN1CCCCC1)CCC2.
What is the InChIKey of 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The InChIKey is DBJUWGCCOBPQNU-XHPQRKPJSA-N. The full InChI is InChI=1S/C32H37FN4O4S/c1-21-29(34-28-6-5-15-37(32(39)30(21)28)17-16-36-13-3-2-4-14-36)19-26-25-18-24(11-12-27(25)35-31(26)38)42(40,41)20-22-7-9-23(33)10-8-22/h7-10,12,18-19,24,34H,2-6,11,13-17,20H2,1H3,(H,35,38)/b26-19-.
What are the key properties of 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 592.74 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 70905766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).