N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide

C19H15ClFN3O3 — CID 177140458

IUPACN-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@@H]2COc3cc(C(N)=O)c(F)cc32)cc2ccc(Cl)cc21
InChIInChI=1S/C19H15ClFN3O3/c1-24-15-5-10(20)3-2-9(15)4-16(24)19(26)23-14-8-27-17-7-11(18(22)25)13(21)6-12(14)17/h2-7,14H,8H2,1H3,(H2,22,25)(H,23,26)/t14-/m1/s1
InChIKeyZZWWQOVFMOHHKZ-CQSZACIVSA-N
MW387.80 g/mol
LogP2.93
Rot. Bonds3

About N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide

N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide (PubChem CID 177140458) has the molecular formula C19H15ClFN3O3 and a molecular weight of 387.80 g/mol. Its IUPAC name is N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide
PubChem CID177140458
Molecular FormulaC19H15ClFN3O3
Molecular Weight387.80 g/mol
Exact Mass387.08
IUPAC NameN-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@@H]2COc3cc(C(N)=O)c(F)cc32)cc2ccc(Cl)cc21
InChIInChI=1S/C19H15ClFN3O3/c1-24-15-5-10(20)3-2-9(15)4-16(24)19(26)23-14-8-27-17-7-11(18(22)25)13(21)6-12(14)17/h2-7,14H,8H2,1H3,(H2,22,25)(H,23,26)/t14-/m1/s1
InChIKeyZZWWQOVFMOHHKZ-CQSZACIVSA-N
XLogP2.93
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide?
The IUPAC name of N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide (CID 177140458) is N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide is Cn1c(C(=O)N[C@@H]2COc3cc(C(N)=O)c(F)cc32)cc2ccc(Cl)cc21.
What is the InChIKey of N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide?
The InChIKey is ZZWWQOVFMOHHKZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15ClFN3O3/c1-24-15-5-10(20)3-2-9(15)4-16(24)19(26)23-14-8-27-17-7-11(18(22)25)13(21)6-12(14)17/h2-7,14H,8H2,1H3,(H2,22,25)(H,23,26)/t14-/m1/s1.
What are the key properties of N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide?
N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide has a molecular weight of 387.80 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-carbamoyl-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-chloro-1-methylindole-2-carboxamide is sourced from PubChem (CID 177140458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).