N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride

C27H35Cl2N3O2 — CID 155554006

IUPACN-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride
SMILESCCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIInChI=1S/C27H34ClN3O2.ClH/c1-3-13-31(18-20-15-22(20)23-17-21(28)10-11-26(23)33-2)14-7-6-12-29-27(32)25-16-19-8-4-5-9-24(19)30-25;/h4-5,8-11,16-17,20,22,30H,3,6-7,12-15,18H2,1-2H3,(H,29,32);1H
InChIKeyXQXLIZUFYLRIQF-UHFFFAOYSA-N
MW504.50 g/mol
LogP6.28
Rot. Bonds12

About N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride

N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride (PubChem CID 155554006) has the molecular formula C27H35Cl2N3O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride
PubChem CID155554006
Molecular FormulaC27H35Cl2N3O2
Molecular Weight504.50 g/mol
Exact Mass503.21
IUPAC NameN-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride
SMILESCCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIInChI=1S/C27H34ClN3O2.ClH/c1-3-13-31(18-20-15-22(20)23-17-21(28)10-11-26(23)33-2)14-7-6-12-29-27(32)25-16-19-8-4-5-9-24(19)30-25;/h4-5,8-11,16-17,20,22,30H,3,6-7,12-15,18H2,1-2H3,(H,29,32);1H
InChIKeyXQXLIZUFYLRIQF-UHFFFAOYSA-N
XLogP6.28
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride (CID 155554006) is N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride is CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cc(Cl)ccc1OC.Cl.
What is the InChIKey of N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is XQXLIZUFYLRIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2.ClH/c1-3-13-31(18-20-15-22(20)23-17-21(28)10-11-26(23)33-2)14-7-6-12-29-27(32)25-16-19-8-4-5-9-24(19)30-25;/h4-5,8-11,16-17,20,22,30H,3,6-7,12-15,18H2,1-2H3,(H,29,32);1H.
What are the key properties of N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride?
N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 504.50 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 155554006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).