3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride

C19H22ClN3OS — CID 76850758

IUPAC3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride
SMILESCCCNCc1ccc2[nH]c(C(N)=O)c(Sc3ccccc3)c2c1.Cl
InChIInChI=1S/C19H21N3OS.ClH/c1-2-10-21-12-13-8-9-16-15(11-13)18(17(22-16)19(20)23)24-14-6-4-3-5-7-14;/h3-9,11,21-22H,2,10,12H2,1H3,(H2,20,23);1H
InChIKeyADCCNUHTDVQPKC-UHFFFAOYSA-N
MW375.93 g/mol
LogP4.34
Rot. Bonds7

About 3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride

3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride (PubChem CID 76850758) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is 3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride
PubChem CID76850758
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC Name3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride
SMILESCCCNCc1ccc2[nH]c(C(N)=O)c(Sc3ccccc3)c2c1.Cl
InChIInChI=1S/C19H21N3OS.ClH/c1-2-10-21-12-13-8-9-16-15(11-13)18(17(22-16)19(20)23)24-14-6-4-3-5-7-14;/h3-9,11,21-22H,2,10,12H2,1H3,(H2,20,23);1H
InChIKeyADCCNUHTDVQPKC-UHFFFAOYSA-N
XLogP4.34
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 11654110
6-[[(3-methoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 11690230
6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 11719813
6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 67095762
N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
CID 19069438
6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 67095838
6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
CID 142756815
[5-[(2-fluoroanilino)methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174620
5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid
CID 142756822
6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
CID 142756817
[6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174270
3-(4-chlorophenyl)sulfanyl-N-propyl-1H-indole-2-carboxamide
CID 6623806

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of 3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride (CID 76850758) is 3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for 3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride is CCCNCc1ccc2[nH]c(C(N)=O)c(Sc3ccccc3)c2c1.Cl.
What is the InChIKey of 3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is ADCCNUHTDVQPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS.ClH/c1-2-10-21-12-13-8-9-16-15(11-13)18(17(22-16)19(20)23)24-14-6-4-3-5-7-14;/h3-9,11,21-22H,2,10,12H2,1H3,(H2,20,23);1H.
What are the key properties of 3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride?
3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 375.93 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 76850758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).