1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid

C25H21ClN4O4 — CID 6611714

IUPAC1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid
SMILESNc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2.O=C(O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H17N3.C7H4ClNO4/c19-17-14-8-4-5-9-16(14)20-18-15(17)10-11-21(18)12-13-6-2-1-3-7-13;8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-9H,10-12H2,(H2,19,20);1-3H,(H,10,11)
InChIKeyRWIVIXJOFJPJDC-UHFFFAOYSA-N
MW476.92 g/mol
LogP5.33
Rot. Bonds4

About 1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid

1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid (PubChem CID 6611714) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is 1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid.

Molecular Properties

Compound Name1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid
PubChem CID6611714
Molecular FormulaC25H21ClN4O4
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC Name1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid
SMILESNc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2.O=C(O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H17N3.C7H4ClNO4/c19-17-14-8-4-5-9-16(14)20-18-15(17)10-11-21(18)12-13-6-2-1-3-7-13;8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-9H,10-12H2,(H2,19,20);1-3H,(H,10,11)
InChIKeyRWIVIXJOFJPJDC-UHFFFAOYSA-N
XLogP5.33
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 55.33
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

CID 161054765
CID 161054765
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CID 26592
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CID 2831775
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide
CID 3110684
2-chloro-4-[(3-nitrophenyl)methyl]quinazoline
CID 88939561
(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 25492012
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid
CID 175812990
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484661
8-nitrophenanthridin-6-amine
CID 90682315

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid?
The IUPAC name of 1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid (CID 6611714) is 1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid.
What is the SMILES notation for 1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid?
The canonical SMILES for 1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid is Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2.O=C(O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid?
The InChIKey is RWIVIXJOFJPJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3.C7H4ClNO4/c19-17-14-8-4-5-9-16(14)20-18-15(17)10-11-21(18)12-13-6-2-1-3-7-13;8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-9H,10-12H2,(H2,19,20);1-3H,(H,10,11).
What are the key properties of 1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid?
1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid has a molecular weight of 476.92 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine;2-chloro-5-nitrobenzoic acid is sourced from PubChem (CID 6611714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).