3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride

C19H27ClN2O5S — CID 69320690

IUPAC3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccc2cc[nH]c2c1)C(=O)O.Cl
InChIInChI=1S/C19H26N2O5S.ClH/c1-3-5-15(6-4-2)27(25,26)12-17(19(23)24)21-18(22)14-8-7-13-9-10-20-16(13)11-14;/h7-11,15,17,20H,3-6,12H2,1-2H3,(H,21,22)(H,23,24);1H
InChIKeyICRWFZVGJFTKAE-UHFFFAOYSA-N
MW430.95 g/mol
LogP3.16
Rot. Bonds10

About 3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride

3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride (PubChem CID 69320690) has the molecular formula C19H27ClN2O5S and a molecular weight of 430.95 g/mol. Its IUPAC name is 3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride
PubChem CID69320690
Molecular FormulaC19H27ClN2O5S
Molecular Weight430.95 g/mol
Exact Mass430.13
IUPAC Name3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccc2cc[nH]c2c1)C(=O)O.Cl
InChIInChI=1S/C19H26N2O5S.ClH/c1-3-5-15(6-4-2)27(25,26)12-17(19(23)24)21-18(22)14-8-7-13-9-10-20-16(13)11-14;/h7-11,15,17,20H,3-6,12H2,1-2H3,(H,21,22)(H,23,24);1H
InChIKeyICRWFZVGJFTKAE-UHFFFAOYSA-N
XLogP3.16
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-hydroxy-2-(1H-indole-6-carbonylamino)propanoic acid
CID 55230988
(2R)-3-hydroxy-2-(1H-indole-6-carbonylamino)propanoic acid
CID 80750330
2-(1H-indole-6-carbonylamino)-4-methoxybutanoic acid
CID 63749129
(2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid
CID 69323834
N-octan-4-yl-1H-indole-6-carboxamide
CID 106025028
N-[(2R)-1-hydroxybutan-2-yl]-1H-indole-6-carboxamide
CID 103920171
N-butan-2-yl-1H-indole-6-carboxamide
CID 47190406
2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(1H-indol-6-yl)-3-oxopropanamide;hydrochloride
CID 87711124
N-(4-methoxybutan-2-yl)-1H-indole-6-carboxamide
CID 62640630
N-hexan-3-yl-1H-indole-5-carboxamide
CID 63718470
(2S)-5-amino-2-(1H-indole-5-carbonylamino)-5-oxopentanoic acid
CID 63748597
N-pent-1-yn-3-yl-1H-indole-6-carboxamide
CID 103579373

Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride?
The IUPAC name of 3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride (CID 69320690) is 3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride.
What is the SMILES notation for 3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride?
The canonical SMILES for 3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride is CCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccc2cc[nH]c2c1)C(=O)O.Cl.
What is the InChIKey of 3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride?
The InChIKey is ICRWFZVGJFTKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S.ClH/c1-3-5-15(6-4-2)27(25,26)12-17(19(23)24)21-18(22)14-8-7-13-9-10-20-16(13)11-14;/h7-11,15,17,20H,3-6,12H2,1-2H3,(H,21,22)(H,23,24);1H.
What are the key properties of 3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride?
3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride has a molecular weight of 430.95 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride is sourced from PubChem (CID 69320690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).