(4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione

C29H30N4O4S — CID 73441085

IUPAC(4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione
SMILESCc1ccc(S(=O)(=O)n2cccc2[C@H]2[C@@H](C)C[C@H]3CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N32)cc1
InChIInChI=1S/C29H30N4O4S/c1-18-9-11-22(12-10-18)38(36,37)32-13-5-8-26(32)28-19(2)14-21-16-27(34)31-25(29(35)33(21)28)15-20-17-30-24-7-4-3-6-23(20)24/h3-13,17,19,21,25,28,30H,14-16H2,1-2H3,(H,31,34)/t19-,21-,25-,28+/m0/s1
InChIKeyIMMRLCBCKWRMQO-CGRJBIMXSA-N
MW530.65 g/mol
LogP3.92
Rot. Bonds5

About (4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione

(4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione (PubChem CID 73441085) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is (4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name(4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione
PubChem CID73441085
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name(4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione
SMILESCc1ccc(S(=O)(=O)n2cccc2[C@H]2[C@@H](C)C[C@H]3CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N32)cc1
InChIInChI=1S/C29H30N4O4S/c1-18-9-11-22(12-10-18)38(36,37)32-13-5-8-26(32)28-19(2)14-21-16-27(34)31-25(29(35)33(21)28)15-20-17-30-24-7-4-3-6-23(20)24/h3-13,17,19,21,25,28,30H,14-16H2,1-2H3,(H,31,34)/t19-,21-,25-,28+/m0/s1
InChIKeyIMMRLCBCKWRMQO-CGRJBIMXSA-N
XLogP3.92
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione?
The IUPAC name of (4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione (CID 73441085) is (4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione.
What is the SMILES notation for (4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione?
The canonical SMILES for (4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione is Cc1ccc(S(=O)(=O)n2cccc2[C@H]2[C@@H](C)C[C@H]3CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N32)cc1.
What is the InChIKey of (4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione?
The InChIKey is IMMRLCBCKWRMQO-CGRJBIMXSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-18-9-11-22(12-10-18)38(36,37)32-13-5-8-26(32)28-19(2)14-21-16-27(34)31-25(29(35)33(21)28)15-20-17-30-24-7-4-3-6-23(20)24/h3-13,17,19,21,25,28,30H,14-16H2,1-2H3,(H,31,34)/t19-,21-,25-,28+/m0/s1.
What are the key properties of (4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione?
(4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione has a molecular weight of 530.65 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9aS)-4-(1H-indol-3-ylmethyl)-8-methyl-7-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-d][1,4]diazepine-2,5-dione is sourced from PubChem (CID 73441085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).