6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid

C31H27IN2O4 — CID 163883796

IUPAC6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid
SMILESC=C(/C=C(\C)c1c(I)c2cc(C(=O)O)c(O)cc2n1C)CC(=C)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H27IN2O4/c1-18(14-19(2)29-28(32)24-16-25(31(37)38)27(35)17-26(24)34(29)4)15-20(3)30(36)33-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-14,16-17,35H,1,3,15H2,2,4H3,(H,33,36)(H,37,38)/b19-14+
InChIKeySMWXWTICZQSGLT-XMHGGMMESA-N
MW618.47 g/mol
LogP7.40
Rot. Bonds8

About 6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid

6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid (PubChem CID 163883796) has the molecular formula C31H27IN2O4 and a molecular weight of 618.47 g/mol. Its IUPAC name is 6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid
PubChem CID163883796
Molecular FormulaC31H27IN2O4
Molecular Weight618.47 g/mol
Exact Mass618.10
IUPAC Name6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid
SMILESC=C(/C=C(\C)c1c(I)c2cc(C(=O)O)c(O)cc2n1C)CC(=C)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H27IN2O4/c1-18(14-19(2)29-28(32)24-16-25(31(37)38)27(35)17-26(24)34(29)4)15-20(3)30(36)33-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-14,16-17,35H,1,3,15H2,2,4H3,(H,33,36)(H,37,38)/b19-14+
InChIKeySMWXWTICZQSGLT-XMHGGMMESA-N
XLogP7.40
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.47
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid (CID 163883796) is 6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid is C=C(/C=C(\C)c1c(I)c2cc(C(=O)O)c(O)cc2n1C)CC(=C)C(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid?
The InChIKey is SMWXWTICZQSGLT-XMHGGMMESA-N. The full InChI is InChI=1S/C31H27IN2O4/c1-18(14-19(2)29-28(32)24-16-25(31(37)38)27(35)17-26(24)34(29)4)15-20(3)30(36)33-23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-14,16-17,35H,1,3,15H2,2,4H3,(H,33,36)(H,37,38)/b19-14+.
What are the key properties of 6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid?
6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid has a molecular weight of 618.47 g/mol, XLogP of 7.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid is sourced from PubChem (CID 163883796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).