2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid

C23H29N5O5 — CID 146459759

IUPAC2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid
SMILESCC(C)CCn1c(C(=O)N2CCC(CCNC(=O)O)CC2)c([N+](=O)[O-])c2ccc(C#N)cc21
InChIInChI=1S/C23H29N5O5/c1-15(2)6-12-27-19-13-17(14-24)3-4-18(19)20(28(32)33)21(27)22(29)26-10-7-16(8-11-26)5-9-25-23(30)31/h3-4,13,15-16,25H,5-12H2,1-2H3,(H,30,31)
InChIKeyBBZWXMAJRWFYJZ-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.98
Rot. Bonds8

About 2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid

2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid (PubChem CID 146459759) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid
PubChem CID146459759
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid
SMILESCC(C)CCn1c(C(=O)N2CCC(CCNC(=O)O)CC2)c([N+](=O)[O-])c2ccc(C#N)cc21
InChIInChI=1S/C23H29N5O5/c1-15(2)6-12-27-19-13-17(14-24)3-4-18(19)20(28(32)33)21(27)22(29)26-10-7-16(8-11-26)5-9-25-23(30)31/h3-4,13,15-16,25H,5-12H2,1-2H3,(H,30,31)
InChIKeyBBZWXMAJRWFYJZ-UHFFFAOYSA-N
XLogP3.98
TPSA141.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3-nitro-1H-indole-2-carbonyl)piperidin-4-yl]ethylcarbamic acid
CID 146460037
2-(1-acetylpiperidin-4-yl)ethylcarbamic acid
CID 118540720
tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate
CID 150412030
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,2-dimethylpropanamide
CID 46378993
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
N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-methylbenzamide
CID 46378991
1-(4-cyanophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 26689303
6-[2-(1-methylpiperidin-4-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472122
[(3R,4S)-1-[2-(7-cyano-4-methyl-2-oxoquinolin-1-yl)ethyl]-3-methoxypiperidin-4-yl]carbamic acid
CID 68610941
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]pentane-2-sulfonamide
CID 25152125
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid?
The IUPAC name of 2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid (CID 146459759) is 2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid?
The canonical SMILES for 2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid is CC(C)CCn1c(C(=O)N2CCC(CCNC(=O)O)CC2)c([N+](=O)[O-])c2ccc(C#N)cc21.
What is the InChIKey of 2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid?
The InChIKey is BBZWXMAJRWFYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-15(2)6-12-27-19-13-17(14-24)3-4-18(19)20(28(32)33)21(27)22(29)26-10-7-16(8-11-26)5-9-25-23(30)31/h3-4,13,15-16,25H,5-12H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid?
2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid has a molecular weight of 455.52 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-cyano-1-(3-methylbutyl)-3-nitroindole-2-carbonyl]piperidin-4-yl]ethylcarbamic acid is sourced from PubChem (CID 146459759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).