2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid

C18H19N5O5 — CID 146460037

IUPAC2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid
SMILESN#Cc1ccc2c([N+](=O)[O-])c(C(=O)N3CCC(CCNC(=O)O)CC3)[nH]c2c1
InChIInChI=1S/C18H19N5O5/c19-10-12-1-2-13-14(9-12)21-15(16(13)23(27)28)17(24)22-7-4-11(5-8-22)3-6-20-18(25)26/h1-2,9,11,20-21H,3-8H2,(H,25,26)
InChIKeyOSIYBAAGJLQNFR-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.46
Rot. Bonds5

About 2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid

2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid (PubChem CID 146460037) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid
PubChem CID146460037
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid
SMILESN#Cc1ccc2c([N+](=O)[O-])c(C(=O)N3CCC(CCNC(=O)O)CC3)[nH]c2c1
InChIInChI=1S/C18H19N5O5/c19-10-12-1-2-13-14(9-12)21-15(16(13)23(27)28)17(24)22-7-4-11(5-8-22)3-6-20-18(25)26/h1-2,9,11,20-21H,3-8H2,(H,25,26)
InChIKeyOSIYBAAGJLQNFR-UHFFFAOYSA-N
XLogP2.46
TPSA152.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid
CID 146459759
6-cyano-N-(cyclohexylmethyl)-3-nitro-1H-indole-2-carboxamide
CID 146459814
tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate
CID 66818467
2-(1-acetylpiperidin-4-yl)ethylcarbamic acid
CID 118540720
3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
CID 26325271
N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-methylbenzamide
CID 46378991
(3,5-dimethyl-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 25210768
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 104713918
tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate
CID 150412030
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
2-chloro-N-[2-[1-(5,6-dimethyl-1-benzofuran-3-carbonyl)piperidin-4-yl]ethyl]acetamide
CID 154874701

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid?
The IUPAC name of 2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid (CID 146460037) is 2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid?
The canonical SMILES for 2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid is N#Cc1ccc2c([N+](=O)[O-])c(C(=O)N3CCC(CCNC(=O)O)CC3)[nH]c2c1.
What is the InChIKey of 2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid?
The InChIKey is OSIYBAAGJLQNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c19-10-12-1-2-13-14(9-12)21-15(16(13)23(27)28)17(24)22-7-4-11(5-8-22)3-6-20-18(25)26/h1-2,9,11,20-21H,3-8H2,(H,25,26).
What are the key properties of 2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid?
2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid has a molecular weight of 385.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-cyano-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid is sourced from PubChem (CID 146460037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).