(1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine

C11H13N3O2 — CID 104985014

IUPAC(1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine
SMILESCC[C@H](N)c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C11H13N3O2/c1-2-9(12)8-6-13-11-7(8)4-3-5-10(11)14(15)16/h3-6,9,13H,2,12H2,1H3/t9-/m0/s1
InChIKeyRZTHMZIHBFNLMZ-VIFPVBQESA-N
MW219.24 g/mol
LogP2.49
Rot. Bonds3

About (1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine

(1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine (PubChem CID 104985014) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine
PubChem CID104985014
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine
SMILESCC[C@H](N)c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C11H13N3O2/c1-2-9(12)8-6-13-11-7(8)4-3-5-10(11)14(15)16/h3-6,9,13H,2,12H2,1H3/t9-/m0/s1
InChIKeyRZTHMZIHBFNLMZ-VIFPVBQESA-N
XLogP2.49
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole
CID 102391474
2-[(1S)-1-aminopropyl]-6-nitroaniline
CID 55268839
(7-nitro-1H-indol-3-yl)methanamine
CID 76844656
2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one
CID 114935578
7-nitro-1H-indole-3-carboxamide
CID 57287877
ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
CID 734639
(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine
CID 103959439
(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine
CID 103739059
methyl 7-nitro-1H-indole-3-carboxylate
CID 11413351
1-(7-ethyl-1H-indol-3-yl)-2-methoxyethanamine
CID 76846668
2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid
CID 103500138
(7-nitro-1H-indol-3-yl) formate
CID 174450911

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine?
The IUPAC name of (1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine (CID 104985014) is (1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine.
What is the SMILES notation for (1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine?
The canonical SMILES for (1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine is CC[C@H](N)c1c[nH]c2c([N+](=O)[O-])cccc12.
What is the InChIKey of (1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine?
The InChIKey is RZTHMZIHBFNLMZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-9(12)8-6-13-11-7(8)4-3-5-10(11)14(15)16/h3-6,9,13H,2,12H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine?
(1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine has a molecular weight of 219.24 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine is sourced from PubChem (CID 104985014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).