1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C32H34N2O4 — CID 3766473

IUPAC1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1
InChIInChI=1S/C32H34N2O4/c1-37-28-16-15-21(17-22(28)19-38-29-14-8-6-11-23(29)20-9-3-2-4-10-20)30-31-25(18-27(34-30)32(35)36)24-12-5-7-13-26(24)33-31/h5-8,11-17,20,27,30,33-34H,2-4,9-10,18-19H2,1H3,(H,35,36)
InChIKeyBCGIWCUTZNLMGW-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.49
Rot. Bonds7

About 1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 3766473) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is 1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID3766473
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1
InChIInChI=1S/C32H34N2O4/c1-37-28-16-15-21(17-22(28)19-38-29-14-8-6-11-23(29)20-9-3-2-4-10-20)30-31-25(18-27(34-30)32(35)36)24-12-5-7-13-26(24)33-31/h5-8,11-17,20,27,30,33-34H,2-4,9-10,18-19H2,1H3,(H,35,36)
InChIKeyBCGIWCUTZNLMGW-UHFFFAOYSA-N
XLogP6.49
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 3766473) is 1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1.
What is the InChIKey of 1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is BCGIWCUTZNLMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-37-28-16-15-21(17-22(28)19-38-29-14-8-6-11-23(29)20-9-3-2-4-10-20)30-31-25(18-27(34-30)32(35)36)24-12-5-7-13-26(24)33-31/h5-8,11-17,20,27,30,33-34H,2-4,9-10,18-19H2,1H3,(H,35,36).
What are the key properties of 1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 510.63 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 3766473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).