2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

C24H26ClNO2 — CID 15157541

IUPAC2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCC(C)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIInChI=1S/C24H26ClNO2/c1-15(2)19-6-4-8-21-20-7-3-5-17(13-22(27)28)23(20)26(24(19)21)14-16-9-11-18(25)12-10-16/h4,6,8-12,15,17H,3,5,7,13-14H2,1-2H3,(H,27,28)
InChIKeyYNLWPJVDHZFCOY-UHFFFAOYSA-N
MW395.93 g/mol
LogP6.36
Rot. Bonds5

About 2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 15157541) has the molecular formula C24H26ClNO2 and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID15157541
Molecular FormulaC24H26ClNO2
Molecular Weight395.93 g/mol
Exact Mass395.17
IUPAC Name2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCC(C)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIInChI=1S/C24H26ClNO2/c1-15(2)19-6-4-8-21-20-7-3-5-17(13-22(27)28)23(20)26(24(19)21)14-16-9-11-18(25)12-10-16/h4,6,8-12,15,17H,3,5,7,13-14H2,1-2H3,(H,27,28)
InChIKeyYNLWPJVDHZFCOY-UHFFFAOYSA-N
XLogP6.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 15157541) is 2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is CC(C)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3.
What is the InChIKey of 2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is YNLWPJVDHZFCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO2/c1-15(2)19-6-4-8-21-20-7-3-5-17(13-22(27)28)23(20)26(24(19)21)14-16-9-11-18(25)12-10-16/h4,6,8-12,15,17H,3,5,7,13-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 395.93 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(4-chlorophenyl)methyl]-8-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 15157541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).