N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine

C23H29N5O2 — CID 19040749

IUPACN-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
SMILESCCCCCN1CCCC1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIInChI=1S/C23H29N5O2/c1-2-3-4-12-27-13-6-7-19(27)14-17-16-25-21-10-9-18(15-20(17)21)26-23-22(28(29)30)8-5-11-24-23/h5,8-11,15-16,19,25H,2-4,6-7,12-14H2,1H3,(H,24,26)
InChIKeyKHQZLDCXGGITFM-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.41
Rot. Bonds9

About N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine

N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine (PubChem CID 19040749) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine.

Molecular Properties

Compound NameN-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
PubChem CID19040749
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
SMILESCCCCCN1CCCC1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIInChI=1S/C23H29N5O2/c1-2-3-4-12-27-13-6-7-19(27)14-17-16-25-21-10-9-18(15-20(17)21)26-23-22(28(29)30)8-5-11-24-23/h5,8-11,15-16,19,25H,2-4,6-7,12-14H2,1H3,(H,24,26)
InChIKeyKHQZLDCXGGITFM-UHFFFAOYSA-N
XLogP5.41
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine?
The IUPAC name of N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine (CID 19040749) is N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine.
What is the SMILES notation for N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine?
The canonical SMILES for N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine is CCCCCN1CCCC1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12.
What is the InChIKey of N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine?
The InChIKey is KHQZLDCXGGITFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-2-3-4-12-27-13-6-7-19(27)14-17-16-25-21-10-9-18(15-20(17)21)26-23-22(28(29)30)8-5-11-24-23/h5,8-11,15-16,19,25H,2-4,6-7,12-14H2,1H3,(H,24,26).
What are the key properties of N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine?
N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine has a molecular weight of 407.52 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine is sourced from PubChem (CID 19040749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).