5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid

C38H42N2O3 — CID 44585940

IUPAC5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
SMILESCC(C)Nc1ccc(-n2c(C(=O)O)c(-c3ccc(OC(C)C)cc3)c3cc(Cc4ccc(C(C)(C)C)cc4)ccc32)cc1
InChIInChI=1S/C38H42N2O3/c1-24(2)39-30-15-17-31(18-16-30)40-34-21-10-27(22-26-8-13-29(14-9-26)38(5,6)7)23-33(34)35(36(40)37(41)42)28-11-19-32(20-12-28)43-25(3)4/h8-21,23-25,39H,22H2,1-7H3,(H,41,42)
InChIKeyLEPNSTRNLOWFCF-UHFFFAOYSA-N
MW574.77 g/mol
LogP9.49
Rot. Bonds9

About 5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid

5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid (PubChem CID 44585940) has the molecular formula C38H42N2O3 and a molecular weight of 574.77 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
PubChem CID44585940
Molecular FormulaC38H42N2O3
Molecular Weight574.77 g/mol
Exact Mass574.32
IUPAC Name5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
SMILESCC(C)Nc1ccc(-n2c(C(=O)O)c(-c3ccc(OC(C)C)cc3)c3cc(Cc4ccc(C(C)(C)C)cc4)ccc32)cc1
InChIInChI=1S/C38H42N2O3/c1-24(2)39-30-15-17-31(18-16-30)40-34-21-10-27(22-26-8-13-29(14-9-26)38(5,6)7)23-33(34)35(36(40)37(41)42)28-11-19-32(20-12-28)43-25(3)4/h8-21,23-25,39H,22H2,1-7H3,(H,41,42)
InChIKeyLEPNSTRNLOWFCF-UHFFFAOYSA-N
XLogP9.49
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The IUPAC name of 5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid (CID 44585940) is 5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The canonical SMILES for 5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid is CC(C)Nc1ccc(-n2c(C(=O)O)c(-c3ccc(OC(C)C)cc3)c3cc(Cc4ccc(C(C)(C)C)cc4)ccc32)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The InChIKey is LEPNSTRNLOWFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O3/c1-24(2)39-30-15-17-31(18-16-30)40-34-21-10-27(22-26-8-13-29(14-9-26)38(5,6)7)23-33(34)35(36(40)37(41)42)28-11-19-32(20-12-28)43-25(3)4/h8-21,23-25,39H,22H2,1-7H3,(H,41,42).
What are the key properties of 5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid has a molecular weight of 574.77 g/mol, XLogP of 9.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methyl]-1-[4-(propan-2-ylamino)phenyl]-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 44585940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).