(3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride

C24H33ClN4O4 — CID 21060600

IUPAC(3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride
SMILESCN1CCC(C2CCN(C(=O)[C@@H](CC(=O)O)NC(=O)c3ccc4cc[nH]c4c3)CC2)CC1.Cl
InChIInChI=1S/C24H32N4O4.ClH/c1-27-10-5-16(6-11-27)17-7-12-28(13-8-17)24(32)21(15-22(29)30)26-23(31)19-3-2-18-4-9-25-20(18)14-19;/h2-4,9,14,16-17,21,25H,5-8,10-13,15H2,1H3,(H,26,31)(H,29,30);1H/t21-;/m1./s1
InChIKeyDMLCEECSBAESEL-ZMBIFBSDSA-N
MW477.01 g/mol
LogP2.74
Rot. Bonds6

About (3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride

(3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride (PubChem CID 21060600) has the molecular formula C24H33ClN4O4 and a molecular weight of 477.01 g/mol. Its IUPAC name is (3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride
PubChem CID21060600
Molecular FormulaC24H33ClN4O4
Molecular Weight477.01 g/mol
Exact Mass476.22
IUPAC Name(3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride
SMILESCN1CCC(C2CCN(C(=O)[C@@H](CC(=O)O)NC(=O)c3ccc4cc[nH]c4c3)CC2)CC1.Cl
InChIInChI=1S/C24H32N4O4.ClH/c1-27-10-5-16(6-11-27)17-7-12-28(13-8-17)24(32)21(15-22(29)30)26-23(31)19-3-2-18-4-9-25-20(18)14-19;/h2-4,9,14,16-17,21,25H,5-8,10-13,15H2,1H3,(H,26,31)(H,29,30);1H/t21-;/m1./s1
InChIKeyDMLCEECSBAESEL-ZMBIFBSDSA-N
XLogP2.74
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride with MolForge

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Related Compounds

N-[(2R)-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-1H-indole-6-carboxamide;hydrochloride
CID 69416536
N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-1H-indole-6-carboxamide
CID 91458970
N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-(oxan-4-yl)-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride
CID 21060590
N-[(2S)-2-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-6-carboxamide;hydrochloride
CID 69329575
(2S)-3-hydroxy-2-(1H-indole-6-carbonylamino)propanoic acid
CID 55230988
(2R)-3-hydroxy-2-(1H-indole-6-carbonylamino)propanoic acid
CID 80750330
N-butan-2-yl-1H-indole-6-carboxamide
CID 47190406
2-(1H-indole-6-carbonylamino)-4-methoxybutanoic acid
CID 63749129
3-methyl-N-[(2R)-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]-1H-indole-6-carboxamide
CID 69143492
(4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-methyl-5-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-oxopentanoic acid;hydrochloride
CID 21060548
N-[(2R)-1-hydroxybutan-2-yl]-1H-indole-6-carboxamide
CID 103920171
3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride
CID 69320690

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of (3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride (CID 21060600) is (3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for (3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for (3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride is CN1CCC(C2CCN(C(=O)[C@@H](CC(=O)O)NC(=O)c3ccc4cc[nH]c4c3)CC2)CC1.Cl.
What is the InChIKey of (3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride?
The InChIKey is DMLCEECSBAESEL-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H32N4O4.ClH/c1-27-10-5-16(6-11-27)17-7-12-28(13-8-17)24(32)21(15-22(29)30)26-23(31)19-3-2-18-4-9-25-20(18)14-19;/h2-4,9,14,16-17,21,25H,5-8,10-13,15H2,1H3,(H,26,31)(H,29,30);1H/t21-;/m1./s1.
What are the key properties of (3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride?
(3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride has a molecular weight of 477.01 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1H-indole-6-carbonylamino)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 21060600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).