6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole — IUPAC name, SMILES, InChIKey & properties

Name: 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 158780087) has the molecular formula C88H91Cl2N9O3S and a molecular weight of 1425.73 g/mol. Its IUPAC name is 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name	6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID	158780087
Molecular Formula	C88H91Cl2N9O3S
Molecular Weight	1425.73 g/mol
Exact Mass	1423.63
IUPAC Name	6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILES	COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=S)NC(C)C)cc1.Cc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Clc1ccc2[nH]c3c(c2c1)CCNC3C1CCCCC1.c1ccc(COc2ccc(C3NCCc4c3[nH]c3ccc(OCc5ccccc5)cc43)cc2)cc1
InChI	InChI=1S/C31H28N2O2.C22H25N3OS.C18H17ClN2.C17H21ClN2/c1-3-7-22(8-4-1)20-34-25-13-11-24(12-14-25)30-31-27(17-18-32-30)28-19-26(15-16-29(28)33-31)35-21-23-9-5-2-6-10-23;1-14(2)23-22(27)25-13-12-18-17-6-4-5-7-19(17)24-20(18)21(25)15-8-10-16(26-3)11-9-15;1-11-3-2-4-12(9-11)17-18-14(7-8-20-17)15-10-13(19)5-6-16(15)21-18;18-12-6-7-15-14(10-12)13-8-9-19-16(17(13)20-15)11-4-2-1-3-5-11/h1-16,19,30,32-33H,17-18,20-21H2;4-11,14,21,24H,12-13H2,1-3H3,(H,23,27);2-6,9-10,17,20-21H,7-8H2,1H3;6-7,10-11,16,19-20H,1-5,8-9H2
InChIKey	IQYQOXCVIRRFQA-UHFFFAOYSA-N
XLogP	19.92
TPSA	142.21 Å²
H-Bond Donors	8
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.73
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Analyze 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 158780087) is 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=S)NC(C)C)cc1.Cc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Clc1ccc2[nH]c3c(c2c1)CCNC3C1CCCCC1.c1ccc(COc2ccc(C3NCCc4c3[nH]c3ccc(OCc5ccccc5)cc43)cc2)cc1.

What is the InChIKey of 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is IQYQOXCVIRRFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2.C22H25N3OS.C18H17ClN2.C17H21ClN2/c1-3-7-22(8-4-1)20-34-25-13-11-24(12-14-25)30-31-27(17-18-32-30)28-19-26(15-16-29(28)33-31)35-21-23-9-5-2-6-10-23;1-14(2)23-22(27)25-13-12-18-17-6-4-5-7-19(17)24-20(18)21(25)15-8-10-16(26-3)11-9-15;1-11-3-2-4-12(9-11)17-18-14(7-8-20-17)15-10-13(19)5-6-16(15)21-18;18-12-6-7-15-14(10-12)13-8-9-19-16(17(13)20-15)11-4-2-1-3-5-11/h1-16,19,30,32-33H,17-18,20-21H2;4-11,14,21,24H,12-13H2,1-3H3,(H,23,27);2-6,9-10,17,20-21H,7-8H2,1H3;6-7,10-11,16,19-20H,1-5,8-9H2.

What are the key properties of 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

Where does this data come from?

All data for 6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;6-phenylmethoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 158780087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).