tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate

C30H29N3O4S — CID 135060381

IUPACtert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2c(-c3ccccc3)c(N(Cc3ccccc3)S(C)(=O)=O)ncc21
InChIInChI=1S/C30H29N3O4S/c1-30(2,3)37-29(34)33-24-18-12-11-17-23(24)27-25(33)19-31-28(26(27)22-15-9-6-10-16-22)32(38(4,35)36)20-21-13-7-5-8-14-21/h5-19H,20H2,1-4H3
InChIKeyHHOCBGOJSWJLLR-UHFFFAOYSA-N
MW527.65 g/mol
LogP6.61
Rot. Bonds5

About tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate

tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate (PubChem CID 135060381) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate
PubChem CID135060381
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Nametert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2c(-c3ccccc3)c(N(Cc3ccccc3)S(C)(=O)=O)ncc21
InChIInChI=1S/C30H29N3O4S/c1-30(2,3)37-29(34)33-24-18-12-11-17-23(24)27-25(33)19-31-28(26(27)22-15-9-6-10-16-22)32(38(4,35)36)20-21-13-7-5-8-14-21/h5-19H,20H2,1-4H3
InChIKeyHHOCBGOJSWJLLR-UHFFFAOYSA-N
XLogP6.61
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate (CID 135060381) is tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate is CC(C)(C)OC(=O)n1c2ccccc2c2c(-c3ccccc3)c(N(Cc3ccccc3)S(C)(=O)=O)ncc21.
What is the InChIKey of tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate?
The InChIKey is HHOCBGOJSWJLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-30(2,3)37-29(34)33-24-18-12-11-17-23(24)27-25(33)19-31-28(26(27)22-15-9-6-10-16-22)32(38(4,35)36)20-21-13-7-5-8-14-21/h5-19H,20H2,1-4H3.
What are the key properties of tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate?
tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate has a molecular weight of 527.65 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate is sourced from PubChem (CID 135060381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).