[6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone — IUPAC name, SMILES, InChIKey & properties

Name: [6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone

[6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone (PubChem CID 158234183) has the molecular formula C91H89Cl4N13O9 and a molecular weight of 1650.61 g/mol. Its IUPAC name is [6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name	[6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
PubChem CID	158234183
Molecular Formula	C91H89Cl4N13O9
Molecular Weight	1650.61 g/mol
Exact Mass	1647.57
IUPAC Name	[6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
SMILES	COc1ccc(OC(O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCn3nccn3)cc2)cc1.Cc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCn3cncn3)cc2)cc1.O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN2CCOCC2)cc1
InChI	InChI=1S/C31H31Cl2N3O3.C30H30ClN5O4.C30H28ClN5O2/c32-23-6-2-22(3-7-23)31(37)36-14-12-26-27-20-24(33)8-11-28(27)34-29(26)30(36)21-4-9-25(10-5-21)39-17-1-13-35-15-18-38-19-16-35;1-38-22-8-10-24(11-9-22)40-30(37)35-17-13-25-26-19-21(31)5-12-27(26)34-28(25)29(35)20-3-6-23(7-4-20)39-18-2-16-36-32-14-15-33-36;1-20-3-5-22(6-4-20)30(37)36-15-13-25-26-17-23(31)9-12-27(26)34-28(25)29(36)21-7-10-24(11-8-21)38-16-2-14-35-19-32-18-33-35/h2-11,20,30,34H,1,12-19H2;3-12,14-15,19,29-30,34,37H,2,13,16-18H2,1H3;3-12,17-19,29,34H,2,13-16H2,1H3
InChIKey	GETJHQRMSPFMCR-UHFFFAOYSA-N
XLogP	17.53
TPSA	231.50 Å²
H-Bond Donors	4
H-Bond Acceptors	17
Rotatable Bonds	24
Heavy Atoms	117
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1650.61
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone?

The IUPAC name of [6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone (CID 158234183) is [6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone.

What is the SMILES notation for [6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone?

The canonical SMILES for [6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone is COc1ccc(OC(O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCn3nccn3)cc2)cc1.Cc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCn3cncn3)cc2)cc1.O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN2CCOCC2)cc1.

What is the InChIKey of [6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone?

The InChIKey is GETJHQRMSPFMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O3.C30H30ClN5O4.C30H28ClN5O2/c32-23-6-2-22(3-7-23)31(37)36-14-12-26-27-20-24(33)8-11-28(27)34-29(26)30(36)21-4-9-25(10-5-21)39-17-1-13-35-15-18-38-19-16-35;1-38-22-8-10-24(11-9-22)40-30(37)35-17-13-25-26-19-21(31)5-12-27(26)34-28(25)29(35)20-3-6-23(7-4-20)39-18-2-16-36-32-14-15-33-36;1-20-3-5-22(6-4-20)30(37)36-15-13-25-26-17-23(31)9-12-27(26)34-28(25)29(36)21-7-10-24(11-8-21)38-16-2-14-35-19-32-18-33-35/h2-11,20,30,34H,1,12-19H2;3-12,14-15,19,29-30,34,37H,2,13,16-18H2,1H3;3-12,17-19,29,34H,2,13-16H2,1H3.

What are the key properties of [6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone?

Where does this data come from?

All data for [6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone;[6-chloro-1-[4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol;[6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 158234183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).