(3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide

C21H28ClN5O3 — CID 176708366

IUPAC(3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1C[C@@H](CO)C[C@@H](N(C(=O)NCc2cc3ccc(Cl)cc3[nH]2)C2CC2)C1
InChIInChI=1S/C21H28ClN5O3/c1-23-20(29)26-10-13(12-28)6-18(11-26)27(17-4-5-17)21(30)24-9-16-7-14-2-3-15(22)8-19(14)25-16/h2-3,7-8,13,17-18,25,28H,4-6,9-12H2,1H3,(H,23,29)(H,24,30)/t13-,18+/m0/s1
InChIKeyUZSVDGLVMVURQI-SCLBCKFNSA-N
MW433.94 g/mol
LogP2.52
Rot. Bonds5

About (3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide

(3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide (PubChem CID 176708366) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is (3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide
PubChem CID176708366
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Name(3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1C[C@@H](CO)C[C@@H](N(C(=O)NCc2cc3ccc(Cl)cc3[nH]2)C2CC2)C1
InChIInChI=1S/C21H28ClN5O3/c1-23-20(29)26-10-13(12-28)6-18(11-26)27(17-4-5-17)21(30)24-9-16-7-14-2-3-15(22)8-19(14)25-16/h2-3,7-8,13,17-18,25,28H,4-6,9-12H2,1H3,(H,23,29)(H,24,30)/t13-,18+/m0/s1
InChIKeyUZSVDGLVMVURQI-SCLBCKFNSA-N
XLogP2.52
TPSA100.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 176708435
methyl 3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 176708198
methyl (3R,5S)-3-[cyclopropyl-[(5,7-difluoro-1H-indol-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 176708327
methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 171091996
3-[cyclopropyl-[(6,8-difluoronaphthalen-2-yl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide;3-[cyclopropyl-[(7-methylnaphthalen-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide
CID 176713112
3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171091674
(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091745
3-[cyclopropyl-[(7-methylnaphthalen-2-yl)methylcarbamoyl]amino]-N,5-dimethylpiperidine-1-carboxamide
CID 176713165
(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[(4-cyclopropyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091642
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea
CID 171644204
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]-1-methylurea
CID 171644210
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea
CID 171644500

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of (3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide (CID 176708366) is (3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide is CNC(=O)N1C[C@@H](CO)C[C@@H](N(C(=O)NCc2cc3ccc(Cl)cc3[nH]2)C2CC2)C1.
What is the InChIKey of (3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is UZSVDGLVMVURQI-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-23-20(29)26-10-13(12-28)6-18(11-26)27(17-4-5-17)21(30)24-9-16-7-14-2-3-15(22)8-19(14)25-16/h2-3,7-8,13,17-18,25,28H,4-6,9-12H2,1H3,(H,23,29)(H,24,30)/t13-,18+/m0/s1.
What are the key properties of (3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide?
(3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(6-chloro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 176708366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).