[3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C55H45ClN4O6S2 — CID 178069404

IUPAC[3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1ccc3[nH]cc(C4CCCNc5c4ccc4c5c(Cc5cc6ccccc6s5)cn4S(=O)(=O)c4ccc(C)cc4)c3c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C55H45ClN4O6S2/c1-32-10-18-41(19-11-32)68(63,64)59-31-36(26-40-25-35-7-4-5-9-51(35)67-40)53-50(59)23-20-43-42(8-6-24-57-54(43)53)47-30-58-48-21-16-39(28-45(47)48)66-52(61)29-44-33(2)60(49-22-17-38(65-3)27-46(44)49)55(62)34-12-14-37(56)15-13-34/h4-5,7,9-23,25,27-28,30-31,42,57-58H,6,8,24,26,29H2,1-3H3
InChIKeyKIKFUXILAXENCN-UHFFFAOYSA-N
MW957.57 g/mol
LogP12.57
Rot. Bonds10

About [3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 178069404) has the molecular formula C55H45ClN4O6S2 and a molecular weight of 957.57 g/mol. Its IUPAC name is [3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name[3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID178069404
Molecular FormulaC55H45ClN4O6S2
Molecular Weight957.57 g/mol
Exact Mass956.25
IUPAC Name[3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1ccc3[nH]cc(C4CCCNc5c4ccc4c5c(Cc5cc6ccccc6s5)cn4S(=O)(=O)c4ccc(C)cc4)c3c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C55H45ClN4O6S2/c1-32-10-18-41(19-11-32)68(63,64)59-31-36(26-40-25-35-7-4-5-9-51(35)67-40)53-50(59)23-20-43-42(8-6-24-57-54(43)53)47-30-58-48-21-16-39(28-45(47)48)66-52(61)29-44-33(2)60(49-22-17-38(65-3)27-46(44)49)55(62)34-12-14-37(56)15-13-34/h4-5,7,9-23,25,27-28,30-31,42,57-58H,6,8,24,26,29H2,1-3H3
InChIKeyKIKFUXILAXENCN-UHFFFAOYSA-N
XLogP12.57
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.57
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of [3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 178069404) is [3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for [3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for [3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)Oc1ccc3[nH]cc(C4CCCNc5c4ccc4c5c(Cc5cc6ccccc6s5)cn4S(=O)(=O)c4ccc(C)cc4)c3c1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is KIKFUXILAXENCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45ClN4O6S2/c1-32-10-18-41(19-11-32)68(63,64)59-31-36(26-40-25-35-7-4-5-9-51(35)67-40)53-50(59)23-20-43-42(8-6-24-57-54(43)53)47-30-58-48-21-16-39(28-45(47)48)66-52(61)29-44-33(2)60(49-22-17-38(65-3)27-46(44)49)55(62)34-12-14-37(56)15-13-34/h4-5,7,9-23,25,27-28,30-31,42,57-58H,6,8,24,26,29H2,1-3H3.
What are the key properties of [3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
[3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 957.57 g/mol, XLogP of 12.57, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[10-(1-benzothiophen-2-ylmethyl)-8-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-pyrrolo[2,3-i][1]benzazepin-5-yl]-1H-indol-5-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 178069404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).