(6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C30H29N3O4 — CID 122600973

IUPAC(6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5c(c4)CCO5)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C30H29N3O4/c1-36-25-8-9-26-23(15-25)16-27(31-26)30(35)32-18-24(14-20-5-3-2-4-6-20)33(29(34)19-32)17-21-7-10-28-22(13-21)11-12-37-28/h2-10,13,15-16,24,31H,11-12,14,17-19H2,1H3/t24-/m0/s1
InChIKeyKXSNWCDQRIERSW-DEOSSOPVSA-N
MW495.58 g/mol
LogP4.21
Rot. Bonds6

About (6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600973) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600973
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name(6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5c(c4)CCO5)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C30H29N3O4/c1-36-25-8-9-26-23(15-25)16-27(31-26)30(35)32-18-24(14-20-5-3-2-4-6-20)33(29(34)19-32)17-21-7-10-28-22(13-21)11-12-37-28/h2-10,13,15-16,24,31H,11-12,14,17-19H2,1H3/t24-/m0/s1
InChIKeyKXSNWCDQRIERSW-DEOSSOPVSA-N
XLogP4.21
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600973) is (6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5c(c4)CCO5)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is KXSNWCDQRIERSW-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-36-25-8-9-26-23(15-25)16-27(31-26)30(35)32-18-24(14-20-5-3-2-4-6-20)33(29(34)19-32)17-21-7-10-28-22(13-21)11-12-37-28/h2-10,13,15-16,24,31H,11-12,14,17-19H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 495.58 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).