(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide

C26H30ClFN6O3 — CID 130322399

IUPAC(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
SMILESCCN(CC)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2CCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIInChI=1S/C26H30ClFN6O3/c1-3-32(4-2)17-12-16(23(28)19(27)13-17)14-30-24(35)22-10-7-11-33(22)26(37)31-20-15-34(25(29)36)21-9-6-5-8-18(20)21/h5-6,8-9,12-13,15,22H,3-4,7,10-11,14H2,1-2H3,(H2,29,36)(H,30,35)(H,31,37)/t22-/m0/s1
InChIKeyPDUPRVAXYPQVFR-QFIPXVFZSA-N
MW529.02 g/mol
LogP4.52
Rot. Bonds7

About (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 130322399) has the molecular formula C26H30ClFN6O3 and a molecular weight of 529.02 g/mol. Its IUPAC name is (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
PubChem CID130322399
Molecular FormulaC26H30ClFN6O3
Molecular Weight529.02 g/mol
Exact Mass528.21
IUPAC Name(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
SMILESCCN(CC)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2CCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIInChI=1S/C26H30ClFN6O3/c1-3-32(4-2)17-12-16(23(28)19(27)13-17)14-30-24(35)22-10-7-11-33(22)26(37)31-20-15-34(25(29)36)21-9-6-5-8-18(20)21/h5-6,8-9,12-13,15,22H,3-4,7,10-11,14H2,1-2H3,(H2,29,36)(H,30,35)(H,31,37)/t22-/m0/s1
InChIKeyPDUPRVAXYPQVFR-QFIPXVFZSA-N
XLogP4.52
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322318
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322319
(2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 130322441
(2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 134202795
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide
CID 89216505
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide
CID 130322772
3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 130322715
(2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide
CID 71042441
1-N-(1-carbamoylindol-3-yl)-2-N-(4-methyl-2-oxooxolan-3-yl)pyrrolidine-1,2-dicarboxamide
CID 123971652
[(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate
CID 130301608
3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 157227470
(2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide
CID 130322813

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide (CID 130322399) is (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide is CCN(CC)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2CCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1.
What is the InChIKey of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is PDUPRVAXYPQVFR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30ClFN6O3/c1-3-32(4-2)17-12-16(23(28)19(27)13-17)14-30-24(35)22-10-7-11-33(22)26(37)31-20-15-34(25(29)36)21-9-6-5-8-18(20)21/h5-6,8-9,12-13,15,22H,3-4,7,10-11,14H2,1-2H3,(H2,29,36)(H,30,35)(H,31,37)/t22-/m0/s1.
What are the key properties of (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 529.02 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 130322399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).