(4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

C28H29ClN2O4 — CID 88995039

IUPAC(4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)[C@@H]2c2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C28H29ClN2O4/c1-18-3-8-22(9-4-18)35-28(33)31-14-13-23-24-17-20(29)7-12-25(24)30-26(23)27(31)19-5-10-21(11-6-19)34-16-2-15-32/h3-6,8-12,17,20,27,30,32H,2,7,13-16H2,1H3/t20?,27-/m0/s1
InChIKeyUBDCIHXMFUORSS-OHMHCFLMSA-N
MW493.00 g/mol
LogP3.80
Rot. Bonds6

About (4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

(4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88995039) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is (4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID88995039
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC Name(4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)[C@@H]2c2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C28H29ClN2O4/c1-18-3-8-22(9-4-18)35-28(33)31-14-13-23-24-17-20(29)7-12-25(24)30-26(23)27(31)19-5-10-21(11-6-19)34-16-2-15-32/h3-6,8-12,17,20,27,30,32H,2,7,13-16H2,1H3/t20?,27-/m0/s1
InChIKeyUBDCIHXMFUORSS-OHMHCFLMSA-N
XLogP3.80
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
CID 88994949
(4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
CID 88994269
(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
CID 88993873
[(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
CID 88995027
(4-chlorophenyl) 6-chloro-1-[4-methoxy-3-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
CID 70650791
(4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 89004620
(4-propylphenyl) 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91312624
but-2-ynyl (1S)-6-chloro-1-[4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxyphenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
CID 70650136
ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
CID 66791894
(4-fluorophenyl) 6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91395439
(4-methylphenyl) (1S)-6-amino-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 88994914
phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 90896911

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 88995039) is (4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is Cc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)[C@@H]2c2ccc(OCCCO)cc2)cc1.
What is the InChIKey of (4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is UBDCIHXMFUORSS-OHMHCFLMSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-18-3-8-22(9-4-18)35-28(33)31-14-13-23-24-17-20(29)7-12-25(24)30-26(23)27(31)19-5-10-21(11-6-19)34-16-2-15-32/h3-6,8-12,17,20,27,30,32H,2,7,13-16H2,1H3/t20?,27-/m0/s1.
What are the key properties of (4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
(4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 493.00 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88995039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).