4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide

C19H24ClN5O3 — CID 174357397

IUPAC4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide
SMILESNC(=O)CCC(=O)N1CCC[C@@H](NC(=O)NCc2cc3cc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C19H24ClN5O3/c20-13-3-4-16-12(8-13)9-15(23-16)10-22-19(28)24-14-2-1-7-25(11-14)18(27)6-5-17(21)26/h3-4,8-9,14,23H,1-2,5-7,10-11H2,(H2,21,26)(H2,22,24,28)/t14-/m1/s1
InChIKeyDIYHMBCXVHCFQI-CQSZACIVSA-N
MW405.89 g/mol
LogP1.88
Rot. Bonds6

About 4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide

4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide (PubChem CID 174357397) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide
PubChem CID174357397
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide
SMILESNC(=O)CCC(=O)N1CCC[C@@H](NC(=O)NCc2cc3cc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C19H24ClN5O3/c20-13-3-4-16-12(8-13)9-15(23-16)10-22-19(28)24-14-2-1-7-25(11-14)18(27)6-5-17(21)26/h3-4,8-9,14,23H,1-2,5-7,10-11H2,(H2,21,26)(H2,22,24,28)/t14-/m1/s1
InChIKeyDIYHMBCXVHCFQI-CQSZACIVSA-N
XLogP1.88
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
CID 174357589
1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea
CID 174358985
1-N'-(1-but-1-en-2-ylpiperidin-3-yl)-1-N-[(5-chloro-1H-indol-2-yl)methyl]ethene-1,1-diamine
CID 171644323
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644016
1-N'-[2-[3-[1-[(5-chloro-1H-indol-2-yl)methylamino]ethenylamino]piperidin-1-yl]prop-2-enyl]-1-N-methylethene-1,1-diamine
CID 171643942
1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea
CID 174361485
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]-1-methylurea
CID 171644210
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-(2-methylidenepyrrolidin-1-yl)prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine
CID 171643897
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644406
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(1H-imidazol-5-yl)ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644184
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-(1-piperidin-2-ylethenyl)piperidin-3-yl]ethene-1,1-diamine
CID 171644608
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine
CID 171644205

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide?
The IUPAC name of 4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide (CID 174357397) is 4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide?
The canonical SMILES for 4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide is NC(=O)CCC(=O)N1CCC[C@@H](NC(=O)NCc2cc3cc(Cl)ccc3[nH]2)C1.
What is the InChIKey of 4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide?
The InChIKey is DIYHMBCXVHCFQI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c20-13-3-4-16-12(8-13)9-15(23-16)10-22-19(28)24-14-2-1-7-25(11-14)18(27)6-5-17(21)26/h3-4,8-9,14,23H,1-2,5-7,10-11H2,(H2,21,26)(H2,22,24,28)/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide?
4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide has a molecular weight of 405.89 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 174357397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).