1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide

C27H28ClFN4O4 — CID 118330300

IUPAC1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12
InChIInChI=1S/C27H28ClFN4O4/c28-20-6-3-5-16(25(20)29)12-31-27(37)23-10-15-4-1-2-7-21(15)33(23)24(35)14-32-13-19(26(30)36)18-9-8-17(34)11-22(18)32/h3,5-6,8-9,11,13,15,21,23,34H,1-2,4,7,10,12,14H2,(H2,30,36)(H,31,37)/t15-,21-,23+/m1/s1
InChIKeyWBUJRODUMFYHJF-AECOYVPUSA-N
MW527.00 g/mol
LogP3.71
Rot. Bonds6

About 1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide

1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide (PubChem CID 118330300) has the molecular formula C27H28ClFN4O4 and a molecular weight of 527.00 g/mol. Its IUPAC name is 1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide
PubChem CID118330300
Molecular FormulaC27H28ClFN4O4
Molecular Weight527.00 g/mol
Exact Mass526.18
IUPAC Name1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12
InChIInChI=1S/C27H28ClFN4O4/c28-20-6-3-5-16(25(20)29)12-31-27(37)23-10-15-4-1-2-7-21(15)33(23)24(35)14-32-13-19(26(30)36)18-9-8-17(34)11-22(18)32/h3,5-6,8-9,11,13,15,21,23,34H,1-2,4,7,10,12,14H2,(H2,30,36)(H,31,37)/t15-,21-,23+/m1/s1
InChIKeyWBUJRODUMFYHJF-AECOYVPUSA-N
XLogP3.71
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide (CID 118330300) is 1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide is NC(=O)c1cn(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.
What is the InChIKey of 1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?
The InChIKey is WBUJRODUMFYHJF-AECOYVPUSA-N. The full InChI is InChI=1S/C27H28ClFN4O4/c28-20-6-3-5-16(25(20)29)12-31-27(37)23-10-15-4-1-2-7-21(15)33(23)24(35)14-32-13-19(26(30)36)18-9-8-17(34)11-22(18)32/h3,5-6,8-9,11,13,15,21,23,34H,1-2,4,7,10,12,14H2,(H2,30,36)(H,31,37)/t15-,21-,23+/m1/s1.
What are the key properties of 1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?
1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide has a molecular weight of 527.00 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide is sourced from PubChem (CID 118330300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).