1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid

C30H32ClFN4O3 — CID 149408773

IUPAC1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(-n2c(C(=O)O)cc3ccccc32)cc1NC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C30H32ClFN4O3/c1-18(2)16-35(17-19(3)4)27-12-10-22(36-26-8-6-5-7-20(26)13-28(36)29(37)38)15-25(27)34-30(39)33-24-11-9-21(31)14-23(24)32/h5-15,18-19H,16-17H2,1-4H3,(H,37,38)(H2,33,34,39)
InChIKeyYQVAOMQCSBUWPO-UHFFFAOYSA-N
MW551.06 g/mol
LogP7.88
Rot. Bonds9

About 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid

1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid (PubChem CID 149408773) has the molecular formula C30H32ClFN4O3 and a molecular weight of 551.06 g/mol. Its IUPAC name is 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid
PubChem CID149408773
Molecular FormulaC30H32ClFN4O3
Molecular Weight551.06 g/mol
Exact Mass550.21
IUPAC Name1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(-n2c(C(=O)O)cc3ccccc32)cc1NC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C30H32ClFN4O3/c1-18(2)16-35(17-19(3)4)27-12-10-22(36-26-8-6-5-7-20(26)13-28(36)29(37)38)15-25(27)34-30(39)33-24-11-9-21(31)14-23(24)32/h5-15,18-19H,16-17H2,1-4H3,(H,37,38)(H2,33,34,39)
InChIKeyYQVAOMQCSBUWPO-UHFFFAOYSA-N
XLogP7.88
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid?
The IUPAC name of 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid (CID 149408773) is 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid is CC(C)CN(CC(C)C)c1ccc(-n2c(C(=O)O)cc3ccccc32)cc1NC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid?
The InChIKey is YQVAOMQCSBUWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O3/c1-18(2)16-35(17-19(3)4)27-12-10-22(36-26-8-6-5-7-20(26)13-28(36)29(37)38)15-25(27)34-30(39)33-24-11-9-21(31)14-23(24)32/h5-15,18-19H,16-17H2,1-4H3,(H,37,38)(H2,33,34,39).
What are the key properties of 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid?
1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid has a molecular weight of 551.06 g/mol, XLogP of 7.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-methylpropyl)amino]-3-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]indole-2-carboxylic acid is sourced from PubChem (CID 149408773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).