(Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid

C40H41N5O2S — CID 177411419

IUPAC(Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCn1nc2c(-c3ccc4c(c3)C3CCCC3N4c3ccc(C)cc3)ccc(-c3ccc(/C=C(/C#N)C(=O)O)s3)c2n1
InChIInChI=1S/C40H41N5O2S/c1-3-4-5-6-7-8-22-44-42-38-31(18-19-33(39(38)43-44)37-21-17-30(48-37)23-28(25-41)40(46)47)27-14-20-36-34(24-27)32-10-9-11-35(32)45(36)29-15-12-26(2)13-16-29/h12-21,23-24,32,35H,3-11,22H2,1-2H3,(H,46,47)/b28-23-
InChIKeyKWGXGHUFZVZNNT-NFFVHWSESA-N
MW655.87 g/mol
LogP10.28
Rot. Bonds12

About (Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid

(Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 177411419) has the molecular formula C40H41N5O2S and a molecular weight of 655.87 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID177411419
Molecular FormulaC40H41N5O2S
Molecular Weight655.87 g/mol
Exact Mass655.30
IUPAC Name(Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCn1nc2c(-c3ccc4c(c3)C3CCCC3N4c3ccc(C)cc3)ccc(-c3ccc(/C=C(/C#N)C(=O)O)s3)c2n1
InChIInChI=1S/C40H41N5O2S/c1-3-4-5-6-7-8-22-44-42-38-31(18-19-33(39(38)43-44)37-21-17-30(48-37)23-28(25-41)40(46)47)27-14-20-36-34(24-27)32-10-9-11-35(32)45(36)29-15-12-26(2)13-16-29/h12-21,23-24,32,35H,3-11,22H2,1-2H3,(H,46,47)/b28-23-
InChIKeyKWGXGHUFZVZNNT-NFFVHWSESA-N
XLogP10.28
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.87
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 122364487
(Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177388821
4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132598275
CID 58321541
CID 58321541
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 90269061
(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177412634
(E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 175059217
(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
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)-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
5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
CID 126726834
3-methyl-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid
CID 123968706

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid (CID 177411419) is (Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCCCn1nc2c(-c3ccc4c(c3)C3CCCC3N4c3ccc(C)cc3)ccc(-c3ccc(/C=C(/C#N)C(=O)O)s3)c2n1.
What is the InChIKey of (Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is KWGXGHUFZVZNNT-NFFVHWSESA-N. The full InChI is InChI=1S/C40H41N5O2S/c1-3-4-5-6-7-8-22-44-42-38-31(18-19-33(39(38)43-44)37-21-17-30(48-37)23-28(25-41)40(46)47)27-14-20-36-34(24-27)32-10-9-11-35(32)45(36)29-15-12-26(2)13-16-29/h12-21,23-24,32,35H,3-11,22H2,1-2H3,(H,46,47)/b28-23-.
What are the key properties of (Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 655.87 g/mol, XLogP of 10.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 177411419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).