methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate

C32H33N5O2 — CID 171935723

IUPACmethyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CCCCNCC/N=c2\c3ccccc3n(C)c3[nH]c4ccccc4c23)c2ccccc12
InChIInChI=1S/C32H33N5O2/c1-36-27-15-7-5-13-24(27)30(29-23-12-3-6-14-26(23)35-31(29)36)34-19-18-33-17-9-10-20-37-21-25(32(38)39-2)22-11-4-8-16-28(22)37/h3-8,11-16,21,33,35H,9-10,17-20H2,1-2H3/b34-30+
InChIKeyPHEOJPBCRFRGBO-VBMGMRCRSA-N
MW519.65 g/mol
LogP5.52
Rot. Bonds9

About methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate

methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate (PubChem CID 171935723) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate
PubChem CID171935723
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC Namemethyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CCCCNCC/N=c2\c3ccccc3n(C)c3[nH]c4ccccc4c23)c2ccccc12
InChIInChI=1S/C32H33N5O2/c1-36-27-15-7-5-13-24(27)30(29-23-12-3-6-14-26(23)35-31(29)36)34-19-18-33-17-9-10-20-37-21-25(32(38)39-2)22-11-4-8-16-28(22)37/h3-8,11-16,21,33,35H,9-10,17-20H2,1-2H3/b34-30+
InChIKeyPHEOJPBCRFRGBO-VBMGMRCRSA-N
XLogP5.52
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate with MolForge

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Related Compounds

2-Substituted indole-3-carboxylate, 27f
CID 44158012
2-Substituted indole-3-carboxylate, 27h
CID 44158013
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10550254
3-[N-(2-carbomethoxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 11744592
methyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 141475811
methyl 2-hydroxy-3-[N-[6-[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 141475823
methyl 2-hydroxy-3-[N-[6-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 141475831
methyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 141475837
ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 91928597
ethyl 2-[(1-phenylethyl)amino]-1H-indole-3-carboxylate
CID 11645226
1-benzyl-N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]indole-3-carboxamide
CID 44534338
methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate
CID 57397067

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate (CID 171935723) is methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate is COC(=O)c1cn(CCCCNCC/N=c2\c3ccccc3n(C)c3[nH]c4ccccc4c23)c2ccccc12.
What is the InChIKey of methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate?
The InChIKey is PHEOJPBCRFRGBO-VBMGMRCRSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-36-27-15-7-5-13-24(27)30(29-23-12-3-6-14-26(23)35-31(29)36)34-19-18-33-17-9-10-20-37-21-25(32(38)39-2)22-11-4-8-16-28(22)37/h3-8,11-16,21,33,35H,9-10,17-20H2,1-2H3/b34-30+.
What are the key properties of methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate?
methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[2-[(5-methyl-6H-indolo[2,3-b]quinolin-11-ylidene)amino]ethylamino]butyl]indole-3-carboxylate is sourced from PubChem (CID 171935723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).