4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid

C38H39F2N5O4 — CID 153405227

IUPAC4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid
SMILESC=C(c1ccc(C)c2[nH]c(C(=O)O)cc12)C(C)Cc1cc(F)c2cc(C(=O)Nc3cc(F)cc(N4CCC(N(C)C(C)=O)C4)c3)[nH]c2c1C
InChIInChI=1S/C38H39F2N5O4/c1-19-7-8-29(30-16-34(38(48)49)43-35(19)30)21(3)20(2)11-24-12-32(40)31-17-33(42-36(31)22(24)4)37(47)41-26-13-25(39)14-28(15-26)45-10-9-27(18-45)44(6)23(5)46/h7-8,12-17,20,27,42-43H,3,9-11,18H2,1-2,4-6H3,(H,41,47)(H,48,49)
InChIKeyGJKHAZSGMIHRIZ-UHFFFAOYSA-N
MW667.76 g/mol
LogP7.44
Rot. Bonds9

About 4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid

4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid (PubChem CID 153405227) has the molecular formula C38H39F2N5O4 and a molecular weight of 667.76 g/mol. Its IUPAC name is 4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid
PubChem CID153405227
Molecular FormulaC38H39F2N5O4
Molecular Weight667.76 g/mol
Exact Mass667.30
IUPAC Name4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid
SMILESC=C(c1ccc(C)c2[nH]c(C(=O)O)cc12)C(C)Cc1cc(F)c2cc(C(=O)Nc3cc(F)cc(N4CCC(N(C)C(C)=O)C4)c3)[nH]c2c1C
InChIInChI=1S/C38H39F2N5O4/c1-19-7-8-29(30-16-34(38(48)49)43-35(19)30)21(3)20(2)11-24-12-32(40)31-17-33(42-36(31)22(24)4)37(47)41-26-13-25(39)14-28(15-26)45-10-9-27(18-45)44(6)23(5)46/h7-8,12-17,20,27,42-43H,3,9-11,18H2,1-2,4-6H3,(H,41,47)(H,48,49)
InChIKeyGJKHAZSGMIHRIZ-UHFFFAOYSA-N
XLogP7.44
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.76
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

5-[[2-[[3-Cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71453934
5-[[2-[[3-Cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71453936
5-[[1-[[3-Cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71459283
5-[3-[2-[[4-amino-7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-2-carboxyethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168277152
5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 72948261
(3S)-1-[(trans-4-{(1S)-1-[(tert-Butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-cyclohexyl-N-{4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl}-L-prolinamide
CID 72950902
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-1-methyl-1H-indole-2-carboxylic acid
CID 118100838
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118100846
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-3-methyl-1H-indole-2-carboxylic acid
CID 118100851
Cyclopentylmethyl 5-{[(3S)-1-[(trans-4-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-(trans-4-methoxycyclohexyl)-L-prolyl]amino}-1-benzofuran-2-carboxylate
CID 118100889
tert-Butyl [(1S)-1-(trans-4-{[(2S,3S)-3-cyclohexyl-2-({2-[(dimethylsulfamoyl)carbamoyl]-1H-indol-5-yl}carbamoyl)pyrrolidin-1-yl]carbonyl}cyclohexyl)-2-fluoroethyl]carbamate
CID 118100941
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 118100942

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid (CID 153405227) is 4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid is C=C(c1ccc(C)c2[nH]c(C(=O)O)cc12)C(C)Cc1cc(F)c2cc(C(=O)Nc3cc(F)cc(N4CCC(N(C)C(C)=O)C4)c3)[nH]c2c1C.
What is the InChIKey of 4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid?
The InChIKey is GJKHAZSGMIHRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F2N5O4/c1-19-7-8-29(30-16-34(38(48)49)43-35(19)30)21(3)20(2)11-24-12-32(40)31-17-33(42-36(31)22(24)4)37(47)41-26-13-25(39)14-28(15-26)45-10-9-27(18-45)44(6)23(5)46/h7-8,12-17,20,27,42-43H,3,9-11,18H2,1-2,4-6H3,(H,41,47)(H,48,49).
What are the key properties of 4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid?
4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid has a molecular weight of 667.76 g/mol, XLogP of 7.44, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[3-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-5-fluorophenyl]carbamoyl]-4-fluoro-7-methyl-1H-indol-6-yl]-3-methylbut-1-en-2-yl]-7-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 153405227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).