5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one

C29H36N4O4S — CID 90987279

IUPAC5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
SMILESCc1[nH]c(C=C2C(=O)NC3=CCC(S(=O)(=O)CC4=CCCC=C4)C=C32)c(C)c1C(=O)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C29H36N4O4S/c1-17-14-33(15-18(2)30-17)29(35)27-19(3)26(31-20(27)4)13-24-23-12-22(10-11-25(23)32-28(24)34)38(36,37)16-21-8-6-5-7-9-21/h6,8-9,11-13,17-18,22,30-31H,5,7,10,14-16H2,1-4H3,(H,32,34)/t17-,18+,22?
InChIKeyCDXLUBNPLPPEFR-VSOVRNOCSA-N
MW536.70 g/mol
LogP3.24
Rot. Bonds5

About 5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one

5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one (PubChem CID 90987279) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is 5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one.

Molecular Properties

Compound Name5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
PubChem CID90987279
Molecular FormulaC29H36N4O4S
Molecular Weight536.70 g/mol
Exact Mass536.25
IUPAC Name5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
SMILESCc1[nH]c(C=C2C(=O)NC3=CCC(S(=O)(=O)CC4=CCCC=C4)C=C32)c(C)c1C(=O)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C29H36N4O4S/c1-17-14-33(15-18(2)30-17)29(35)27-19(3)26(31-20(27)4)13-24-23-12-22(10-11-25(23)32-28(24)34)38(36,37)16-21-8-6-5-7-9-21/h6,8-9,11-13,17-18,22,30-31H,5,7,10,14-16H2,1-4H3,(H,32,34)/t17-,18+,22?
InChIKeyCDXLUBNPLPPEFR-VSOVRNOCSA-N
XLogP3.24
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one?
The IUPAC name of 5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one (CID 90987279) is 5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one.
What is the SMILES notation for 5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one?
The canonical SMILES for 5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)NC3=CCC(S(=O)(=O)CC4=CCCC=C4)C=C32)c(C)c1C(=O)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one?
The InChIKey is CDXLUBNPLPPEFR-VSOVRNOCSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-17-14-33(15-18(2)30-17)29(35)27-19(3)26(31-20(27)4)13-24-23-12-22(10-11-25(23)32-28(24)34)38(36,37)16-21-8-6-5-7-9-21/h6,8-9,11-13,17-18,22,30-31H,5,7,10,14-16H2,1-4H3,(H,32,34)/t17-,18+,22?.
What are the key properties of 5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one?
5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one has a molecular weight of 536.70 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one is sourced from PubChem (CID 90987279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).