N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide

C16H15N5O3 — CID 170459487

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)N=N1
InChIInChI=1S/C16H15N5O3/c1-2-3-7-16(19-20-16)8-9-17-15(22)12-10-11-5-4-6-13(21(23)24)14(11)18-12/h1,4-6,10,18H,3,7-9H2,(H,17,22)
InChIKeyXYWKAIDLQSTUPU-UHFFFAOYSA-N
MW325.33 g/mol
LogP2.77
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide (PubChem CID 170459487) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide
PubChem CID170459487
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)N=N1
InChIInChI=1S/C16H15N5O3/c1-2-3-7-16(19-20-16)8-9-17-15(22)12-10-11-5-4-6-13(21(23)24)14(11)18-12/h1,4-6,10,18H,3,7-9H2,(H,17,22)
InChIKeyXYWKAIDLQSTUPU-UHFFFAOYSA-N
XLogP2.77
TPSA112.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-7-nitro-1H-indole-2-carboxamide
CID 2823660
N-[[1-(dimethylamino)cyclopentyl]methyl]-7-nitro-1H-indole-2-carboxamide
CID 51123998
4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542786
1-[(7-nitro-1H-indole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176423
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-nitro-1H-indole-2-carboxamide
CID 55978903
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide
CID 70836204
N-methoxy-N-methyl-7-nitro-1H-indole-2-carboxamide
CID 47266467
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678
N-but-3-ynyl-2-hydroxy-3-nitrobenzamide
CID 113264555
N-hex-5-ynyl-1H-indole-2-carboxamide
CID 103758030
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide
CID 71938416

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide (CID 170459487) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide is C#CCCC1(CCNC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide?
The InChIKey is XYWKAIDLQSTUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-2-3-7-16(19-20-16)8-9-17-15(22)12-10-11-5-4-6-13(21(23)24)14(11)18-12/h1,4-6,10,18H,3,7-9H2,(H,17,22).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide has a molecular weight of 325.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 170459487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).