[4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone

C22H25N5O3 — CID 18425652

IUPAC[4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone
SMILESNCCc1ccc(NC2CCN(C(=O)c3cc4cccc([N+](=O)[O-])c4[nH]3)CC2)cc1
InChIInChI=1S/C22H25N5O3/c23-11-8-15-4-6-17(7-5-15)24-18-9-12-26(13-10-18)22(28)19-14-16-2-1-3-20(27(29)30)21(16)25-19/h1-7,14,18,24-25H,8-13,23H2
InChIKeyJSGLBJZCVILQKO-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.29
Rot. Bonds6

About [4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone

[4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone (PubChem CID 18425652) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone
PubChem CID18425652
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name[4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone
SMILESNCCc1ccc(NC2CCN(C(=O)c3cc4cccc([N+](=O)[O-])c4[nH]3)CC2)cc1
InChIInChI=1S/C22H25N5O3/c23-11-8-15-4-6-17(7-5-15)24-18-9-12-26(13-10-18)22(28)19-14-16-2-1-3-20(27(29)30)21(16)25-19/h1-7,14,18,24-25H,8-13,23H2
InChIKeyJSGLBJZCVILQKO-UHFFFAOYSA-N
XLogP3.29
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.29
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

(4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone
CID 51090848
(7-nitro-1H-indol-2-yl)-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 97081730
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone
CID 51085910
7-nitro-N-[(3R)-piperidin-3-yl]-1H-indole-2-carboxamide
CID 44556283
[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone
CID 102555785
[4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 18173956
4-(4-fluoro-3-nitroanilino)piperidine-1-carboxamide
CID 43785719
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide
CID 71938416
(7-amino-1H-indol-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 62058735
4-(4-methyl-3-nitroanilino)piperidine-1-carboxamide
CID 43785542
2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate
CID 51087549
N-butyl-7-nitro-1H-indole-2-carboxamide
CID 2823660

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone?
The IUPAC name of [4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone (CID 18425652) is [4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone?
The canonical SMILES for [4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone is NCCc1ccc(NC2CCN(C(=O)c3cc4cccc([N+](=O)[O-])c4[nH]3)CC2)cc1.
What is the InChIKey of [4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone?
The InChIKey is JSGLBJZCVILQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c23-11-8-15-4-6-17(7-5-15)24-18-9-12-26(13-10-18)22(28)19-14-16-2-1-3-20(27(29)30)21(16)25-19/h1-7,14,18,24-25H,8-13,23H2.
What are the key properties of [4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone?
[4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone has a molecular weight of 407.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone is sourced from PubChem (CID 18425652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).