CID 58321541

C31H27N2O3 — CID 58321541

IUPAC—
SMILESC[CH]Oc1ccc(C=Cc2ccc(N3c4ccc(/C=C(\C#N)C(=O)O)cc4C4CCCC43)cc2)cc1
InChIInChI=1S/C31H27N2O3/c1-2-36-26-15-10-22(11-16-26)7-6-21-8-13-25(14-9-21)33-29-5-3-4-27(29)28-19-23(12-17-30(28)33)18-24(20-32)31(34)35/h2,6-19,27,29H,3-5H2,1H3,(H,34,35)/b7-6?,24-18+
InChIKeyFXNXIFTUVQSZBV-UTANAXIGSA-N
MW475.57 g/mol
LogP7.20
Rot. Bonds7

About CID 58321541

CID 58321541 (PubChem CID 58321541) has the molecular formula C31H27N2O3 and a molecular weight of 475.57 g/mol.

Molecular Properties

Compound NameCID 58321541
PubChem CID58321541
Molecular FormulaC31H27N2O3
Molecular Weight475.57 g/mol
Exact Mass475.20
IUPAC Name—
SMILESC[CH]Oc1ccc(C=Cc2ccc(N3c4ccc(/C=C(\C#N)C(=O)O)cc4C4CCCC43)cc2)cc1
InChIInChI=1S/C31H27N2O3/c1-2-36-26-15-10-22(11-16-26)7-6-21-8-13-25(14-9-21)33-29-5-3-4-27(29)28-19-23(12-17-30(28)33)18-24(20-32)31(34)35/h2,6-19,27,29H,3-5H2,1H3,(H,34,35)/b7-6?,24-18+
InChIKeyFXNXIFTUVQSZBV-UTANAXIGSA-N
XLogP7.20
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid
CID 148642184
(E)-2-cyano-3-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]phenyl]prop-2-enoic acid
CID 102108800
(E)-3-[4-[4-[1,1-bis[4-[tert-butyl(methoxy)amino]phenyl]ethyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanoprop-2-enoic acid
CID 148968624
2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid
CID 90685061
(E)-3-(4-benzyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)-2-cyanoprop-2-enoic acid
CID 46847003
5-[4-[6-(4-carboxy-4-cyanobuta-1,3-dienyl)-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]phenyl]-2,2,5-trimethylhexanoic acid
CID 143938452
3-[(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoyl]oxypropane-1-sulfonic acid;ethane;prop-1-ene
CID 144780217
5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde
CID 58454838
7-methyl-4-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 89473030
(E)-2-cyano-3-(5-phenyl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)prop-2-enoic acid
CID 163479414
7-ethyl-4-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 89009135
4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 123222178

Frequently Asked Questions

What is the IUPAC name of CID 58321541?
The IUPAC name of CID 58321541 (CID 58321541) is not available.
What is the SMILES notation for CID 58321541?
The canonical SMILES for CID 58321541 is C[CH]Oc1ccc(C=Cc2ccc(N3c4ccc(/C=C(\C#N)C(=O)O)cc4C4CCCC43)cc2)cc1.
What is the InChIKey of CID 58321541?
The InChIKey is FXNXIFTUVQSZBV-UTANAXIGSA-N. The full InChI is InChI=1S/C31H27N2O3/c1-2-36-26-15-10-22(11-16-26)7-6-21-8-13-25(14-9-21)33-29-5-3-4-27(29)28-19-23(12-17-30(28)33)18-24(20-32)31(34)35/h2,6-19,27,29H,3-5H2,1H3,(H,34,35)/b7-6?,24-18+.
What are the key properties of CID 58321541?
CID 58321541 has a molecular weight of 475.57 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58321541 is sourced from PubChem (CID 58321541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).