3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid

C31H29N5O5S — CID 67363479

IUPAC3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid
SMILESCOc1ccc2c(c1)c(-c1nc(C3CCCCC3)n3c1cnc1c3ccn1S(=O)(=O)c1ccc(C)cc1)cn2C(=O)O
InChIInChI=1S/C31H29N5O5S/c1-19-8-11-22(12-9-19)42(39,40)35-15-14-26-30(35)32-17-27-28(33-29(36(26)27)20-6-4-3-5-7-20)24-18-34(31(37)38)25-13-10-21(41-2)16-23(24)25/h8-18,20H,3-7H2,1-2H3,(H,37,38)
InChIKeyPISBDCBFFASRPG-UHFFFAOYSA-N
MW583.67 g/mol
LogP6.43
Rot. Bonds5

About 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid

3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid (PubChem CID 67363479) has the molecular formula C31H29N5O5S and a molecular weight of 583.67 g/mol. Its IUPAC name is 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid.

Molecular Properties

Compound Name3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid
PubChem CID67363479
Molecular FormulaC31H29N5O5S
Molecular Weight583.67 g/mol
Exact Mass583.19
IUPAC Name3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid
SMILESCOc1ccc2c(c1)c(-c1nc(C3CCCCC3)n3c1cnc1c3ccn1S(=O)(=O)c1ccc(C)cc1)cn2C(=O)O
InChIInChI=1S/C31H29N5O5S/c1-19-8-11-22(12-9-19)42(39,40)35-15-14-26-30(35)32-17-27-28(33-29(36(26)27)20-6-4-3-5-7-20)24-18-34(31(37)38)25-13-10-21(41-2)16-23(24)25/h8-18,20H,3-7H2,1-2H3,(H,37,38)
InChIKeyPISBDCBFFASRPG-UHFFFAOYSA-N
XLogP6.43
TPSA120.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid?
The IUPAC name of 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid (CID 67363479) is 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid.
What is the SMILES notation for 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid?
The canonical SMILES for 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid is COc1ccc2c(c1)c(-c1nc(C3CCCCC3)n3c1cnc1c3ccn1S(=O)(=O)c1ccc(C)cc1)cn2C(=O)O.
What is the InChIKey of 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid?
The InChIKey is PISBDCBFFASRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O5S/c1-19-8-11-22(12-9-19)42(39,40)35-15-14-26-30(35)32-17-27-28(33-29(36(26)27)20-6-4-3-5-7-20)24-18-34(31(37)38)25-13-10-21(41-2)16-23(24)25/h8-18,20H,3-7H2,1-2H3,(H,37,38).
What are the key properties of 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid?
3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid has a molecular weight of 583.67 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid is sourced from PubChem (CID 67363479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).