1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea

C21H25ClN4O3 — CID 174357589

IUPAC1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
SMILESO=C1CCC(C(=O)N2CCC[C@@H](NC(=O)NCc3cc4cc(Cl)ccc4[nH]3)C2)C1
InChIInChI=1S/C21H25ClN4O3/c22-15-4-6-19-14(8-15)9-17(24-19)11-23-21(29)25-16-2-1-7-26(12-16)20(28)13-3-5-18(27)10-13/h4,6,8-9,13,16,24H,1-3,5,7,10-12H2,(H2,23,25,29)/t13?,16-/m1/s1
InChIKeyNHBWCYHQAGKSEP-FQNRMIAFSA-N
MW416.91 g/mol
LogP2.98
Rot. Bonds4

About 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea

1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea (PubChem CID 174357589) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
PubChem CID174357589
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
SMILESO=C1CCC(C(=O)N2CCC[C@@H](NC(=O)NCc3cc4cc(Cl)ccc4[nH]3)C2)C1
InChIInChI=1S/C21H25ClN4O3/c22-15-4-6-19-14(8-15)9-17(24-19)11-23-21(29)25-16-2-1-7-26(12-16)20(28)13-3-5-18(27)10-13/h4,6,8-9,13,16,24H,1-3,5,7,10-12H2,(H2,23,25,29)/t13?,16-/m1/s1
InChIKeyNHBWCYHQAGKSEP-FQNRMIAFSA-N
XLogP2.98
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
CID 171643945
4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide
CID 174357397
1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea
CID 174358985
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
CID 171644198
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644016
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea
CID 171644204
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
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
CID 171644340
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-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-(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-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644406

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea?
The IUPAC name of 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea (CID 174357589) is 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea?
The canonical SMILES for 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea is O=C1CCC(C(=O)N2CCC[C@@H](NC(=O)NCc3cc4cc(Cl)ccc4[nH]3)C2)C1.
What is the InChIKey of 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea?
The InChIKey is NHBWCYHQAGKSEP-FQNRMIAFSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c22-15-4-6-19-14(8-15)9-17(24-19)11-23-21(29)25-16-2-1-7-26(12-16)20(28)13-3-5-18(27)10-13/h4,6,8-9,13,16,24H,1-3,5,7,10-12H2,(H2,23,25,29)/t13?,16-/m1/s1.
What are the key properties of 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea?
1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea has a molecular weight of 416.91 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 174357589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).