1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea

C21H22ClN3O2 — CID 86837478

IUPAC1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)N2CCCC2)c1)NC1CCc2cc(Cl)ccc21
InChIInChI=1S/C21H22ClN3O2/c22-16-7-8-18-14(12-16)6-9-19(18)24-21(27)23-17-5-3-4-15(13-17)20(26)25-10-1-2-11-25/h3-5,7-8,12-13,19H,1-2,6,9-11H2,(H2,23,24,27)
InChIKeyMRNCWOXLVCUADH-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.39
Rot. Bonds3

About 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea

1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 86837478) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID86837478
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)N2CCCC2)c1)NC1CCc2cc(Cl)ccc21
InChIInChI=1S/C21H22ClN3O2/c22-16-7-8-18-14(12-16)6-9-19(18)24-21(27)23-17-5-3-4-15(13-17)20(26)25-10-1-2-11-25/h3-5,7-8,12-13,19H,1-2,6,9-11H2,(H2,23,24,27)
InChIKeyMRNCWOXLVCUADH-UHFFFAOYSA-N
XLogP4.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-3-[3-(morpholine-4-carbonyl)phenyl]urea
CID 51082716
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CID 67115231
[3-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 70790157
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
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4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
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2-(2,5-dichloroanilino)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54819586
3-[[3-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
CID 122077035
N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 37079087
1-(3-acetamidobenzoyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 71681887
1-(3-chlorobenzoyl)-N-(4-chlorophenyl)piperidine-4-carboxamide
CID 113007193
2-[3-(azepane-1-carbonyl)anilino]-N-(4-chlorophenyl)acetamide
CID 54841635
2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 26162077

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea (CID 86837478) is 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)N2CCCC2)c1)NC1CCc2cc(Cl)ccc21.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is MRNCWOXLVCUADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-16-7-8-18-14(12-16)6-9-19(18)24-21(27)23-17-5-3-4-15(13-17)20(26)25-10-1-2-11-25/h3-5,7-8,12-13,19H,1-2,6,9-11H2,(H2,23,24,27).
What are the key properties of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea?
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 383.88 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 86837478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).