3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride

C17H20Cl3N3O — CID 141311052

IUPAC3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2[nH]cc(C(=O)CCCN(CCCl)CCCl)c2c1
InChIInChI=1S/C17H19Cl2N3O.ClH/c18-5-8-22(9-6-19)7-1-2-17(23)15-12-21-16-4-3-13(11-20)10-14(15)16;/h3-4,10,12,21H,1-2,5-9H2;1H
InChIKeyNULMOWZWNPQPIG-UHFFFAOYSA-N
MW388.73 g/mol
LogP4.20
Rot. Bonds9

About 3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride

3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride (PubChem CID 141311052) has the molecular formula C17H20Cl3N3O and a molecular weight of 388.73 g/mol. Its IUPAC name is 3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride
PubChem CID141311052
Molecular FormulaC17H20Cl3N3O
Molecular Weight388.73 g/mol
Exact Mass387.07
IUPAC Name3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2[nH]cc(C(=O)CCCN(CCCl)CCCl)c2c1
InChIInChI=1S/C17H19Cl2N3O.ClH/c18-5-8-22(9-6-19)7-1-2-17(23)15-12-21-16-4-3-13(11-20)10-14(15)16;/h3-4,10,12,21H,1-2,5-9H2;1H
InChIKeyNULMOWZWNPQPIG-UHFFFAOYSA-N
XLogP4.20
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile
CID 170458209
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile
CID 107919833
3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile
CID 107919828
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile
CID 114015915
4-chloro-1-(5-methoxy-1H-indol-3-yl)butan-1-one
CID 21469454
3-(2,6-dichlorobenzoyl)-1H-indole-5-carbonitrile
CID 107919886
3-(cycloheptanecarbonyl)-1H-indole-5-carbonitrile
CID 107919859
3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
CID 11333292
3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile
CID 107919750
3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride?
The IUPAC name of 3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride (CID 141311052) is 3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride?
The canonical SMILES for 3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride is Cl.N#Cc1ccc2[nH]cc(C(=O)CCCN(CCCl)CCCl)c2c1.
What is the InChIKey of 3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride?
The InChIKey is NULMOWZWNPQPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O.ClH/c18-5-8-22(9-6-19)7-1-2-17(23)15-12-21-16-4-3-13(11-20)10-14(15)16;/h3-4,10,12,21H,1-2,5-9H2;1H.
What are the key properties of 3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride?
3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride has a molecular weight of 388.73 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride is sourced from PubChem (CID 141311052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).