2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid

C22H18N4O4 — CID 163794777

IUPAC2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid
SMILESCc1cc2cc(C(=O)/N=C3\C[C@@]34Cc3ccccc3N(CC(=O)O)C4=O)[nH]c2cn1
InChIInChI=1S/C22H18N4O4/c1-12-6-14-7-15(24-16(14)10-23-12)20(29)25-18-9-22(18)8-13-4-2-3-5-17(13)26(21(22)30)11-19(27)28/h2-7,10,24H,8-9,11H2,1H3,(H,27,28)/b25-18+/t22-/m0/s1
InChIKeyMZVGUFOQSGDMFD-BOJFNEGLSA-N
MW402.41 g/mol
LogP2.52
Rot. Bonds3

About 2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid

2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid (PubChem CID 163794777) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid
PubChem CID163794777
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid
SMILESCc1cc2cc(C(=O)/N=C3\C[C@@]34Cc3ccccc3N(CC(=O)O)C4=O)[nH]c2cn1
InChIInChI=1S/C22H18N4O4/c1-12-6-14-7-15(24-16(14)10-23-12)20(29)25-18-9-22(18)8-13-4-2-3-5-17(13)26(21(22)30)11-19(27)28/h2-7,10,24H,8-9,11H2,1H3,(H,27,28)/b25-18+/t22-/m0/s1
InChIKeyMZVGUFOQSGDMFD-BOJFNEGLSA-N
XLogP2.52
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid with MolForge

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Related Compounds

FG-7142
CID 4375
Indole-based 6-membered lactam, 2
CID 15604675
indole-based 6-membered lactam, (R)-4a
CID 15604844
4-methyl-1-oxo-N-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951573
4-methyl-1-oxo-N-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951576
N-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-1H-pyrrolo[3,2-h]quinoline-2-carboxamide
CID 20925641
N-(6-carbamoyl-3-pyridinyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 44143526
Indole-based 6-membered lactam, 3a
CID 44143543
Indole-based 6-membered lactam, 4d
CID 44143549
1-(4-fluoro-1H-indol-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506361
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 507791

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid (CID 163794777) is 2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid is Cc1cc2cc(C(=O)/N=C3\C[C@@]34Cc3ccccc3N(CC(=O)O)C4=O)[nH]c2cn1.
What is the InChIKey of 2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid?
The InChIKey is MZVGUFOQSGDMFD-BOJFNEGLSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-12-6-14-7-15(24-16(14)10-23-12)20(29)25-18-9-22(18)8-13-4-2-3-5-17(13)26(21(22)30)11-19(27)28/h2-7,10,24H,8-9,11H2,1H3,(H,27,28)/b25-18+/t22-/m0/s1.
What are the key properties of 2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid?
2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid has a molecular weight of 402.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2'-(5-methyl-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)imino-2-oxospiro[4H-quinoline-3,1'-cyclopropane]-1-yl]acetic acid is sourced from PubChem (CID 163794777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).