ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C36H42FN3O4 — CID 171566798

IUPACethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESC/C=C\C(=C/C=C(\C)C(=O)NC)c1ccc(Cn2ccc3c(F)ccc(C(=O)NC4CC5(C4)CC(C(=O)O)C5)c32)cc1.CC
InChIInChI=1S/C34H36FN3O4.C2H6/c1-4-5-23(9-6-21(2)31(39)36-3)24-10-7-22(8-11-24)20-38-15-14-27-29(35)13-12-28(30(27)38)32(40)37-26-18-34(19-26)16-25(17-34)33(41)42;1-2/h4-15,25-26H,16-20H2,1-3H3,(H,36,39)(H,37,40)(H,41,42);1-2H3/b5-4-,21-6+,23-9+;
InChIKeyBUDGZZZDKKYJFV-QFBBLAIUSA-N
MW599.75 g/mol
LogP6.88
Rot. Bonds9

About ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 171566798) has the molecular formula C36H42FN3O4 and a molecular weight of 599.75 g/mol. Its IUPAC name is ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Nameethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID171566798
Molecular FormulaC36H42FN3O4
Molecular Weight599.75 g/mol
Exact Mass599.32
IUPAC Nameethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESC/C=C\C(=C/C=C(\C)C(=O)NC)c1ccc(Cn2ccc3c(F)ccc(C(=O)NC4CC5(C4)CC(C(=O)O)C5)c32)cc1.CC
InChIInChI=1S/C34H36FN3O4.C2H6/c1-4-5-23(9-6-21(2)31(39)36-3)24-10-7-22(8-11-24)20-38-15-14-27-29(35)13-12-28(30(27)38)32(40)37-26-18-34(19-26)16-25(17-34)33(41)42;1-2/h4-15,25-26H,16-20H2,1-3H3,(H,36,39)(H,37,40)(H,41,42);1-2H3/b5-4-,21-6+,23-9+;
InChIKeyBUDGZZZDKKYJFV-QFBBLAIUSA-N
XLogP6.88
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid with MolForge

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Related Compounds

Methyl 2-(1-(4-fluorobenzyl)-1H-indole-3-carboxamido)-3-methyl butanoate, its optical and geometric isomers, salts and salts of isomers (Other name: MMB-FUBICA)
CID 129522103
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
[4-[3-(Aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 10139526
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
1-[3-[4-[3-(Aminomethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 44398671
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 44399236
[4-[3-(Aminomethyl)phenyl]piperidin-1-yl]-(1-ethylindol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 44399425
2-[4-[4-[3-(phenylcarbamoyl)-1H-indol-6-yl]phenyl]cyclohexyl]acetic acid
CID 66677711
3-[[4-[3-Methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304713
3-[[4-[1-[7-Fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304793
3-[[4-[3-Methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304822
3-[[4-[1-[5-(4-Tert-butylphenyl)indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304824

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 171566798) is ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is C/C=C\C(=C/C=C(\C)C(=O)NC)c1ccc(Cn2ccc3c(F)ccc(C(=O)NC4CC5(C4)CC(C(=O)O)C5)c32)cc1.CC.
What is the InChIKey of ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is BUDGZZZDKKYJFV-QFBBLAIUSA-N. The full InChI is InChI=1S/C34H36FN3O4.C2H6/c1-4-5-23(9-6-21(2)31(39)36-3)24-10-7-22(8-11-24)20-38-15-14-27-29(35)13-12-28(30(27)38)32(40)37-26-18-34(19-26)16-25(17-34)33(41)42;1-2/h4-15,25-26H,16-20H2,1-3H3,(H,36,39)(H,37,40)(H,41,42);1-2H3/b5-4-,21-6+,23-9+;.
What are the key properties of ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 599.75 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 171566798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).