tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate

C30H30N2O6S — CID 25190855

IUPACtert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1
InChIInChI=1S/C30H30N2O6S/c1-30(2,3)38-29(34)32-25-11-7-5-9-20(25)18-26(32)21-14-13-19-16-23(17-22(19)15-21)31-39(35,36)27-12-8-6-10-24(27)28(33)37-4/h5-15,18,23,31H,16-17H2,1-4H3
InChIKeyKPFCKXIWPWIOAM-UHFFFAOYSA-N
MW546.65 g/mol
LogP5.32
Rot. Bonds5

About tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate

tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (PubChem CID 25190855) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
PubChem CID25190855
Molecular FormulaC30H30N2O6S
Molecular Weight546.65 g/mol
Exact Mass546.18
IUPAC Nametert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1
InChIInChI=1S/C30H30N2O6S/c1-30(2,3)38-29(34)32-25-11-7-5-9-20(25)18-26(32)21-14-13-19-16-23(17-22(19)15-21)31-39(35,36)27-12-8-6-10-24(27)28(33)37-4/h5-15,18,23,31H,16-17H2,1-4H3
InChIKeyKPFCKXIWPWIOAM-UHFFFAOYSA-N
XLogP5.32
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (CID 25190855) is tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is COC(=O)c1ccccc1S(=O)(=O)NC1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1.
What is the InChIKey of tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The InChIKey is KPFCKXIWPWIOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-30(2,3)38-29(34)32-25-11-7-5-9-20(25)18-26(32)21-14-13-19-16-23(17-22(19)15-21)31-39(35,36)27-12-8-6-10-24(27)28(33)37-4/h5-15,18,23,31H,16-17H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2-methoxycarbonylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is sourced from PubChem (CID 25190855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).