tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate

C28H26IN3O6 — CID 167488870

IUPACtert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(I)cc2cnc(N(C(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cc21
InChIInChI=1S/C28H26IN3O6/c1-28(2,3)38-27(35)31-22-15-24(30-16-21(22)14-23(31)29)32(25(33)36-17-19-10-6-4-7-11-19)26(34)37-18-20-12-8-5-9-13-20/h4-16H,17-18H2,1-3H3
InChIKeyUQTVNSRNIPNNTE-UHFFFAOYSA-N
MW627.44 g/mol
LogP6.90
Rot. Bonds5

About tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 167488870) has the molecular formula C28H26IN3O6 and a molecular weight of 627.44 g/mol. Its IUPAC name is tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID167488870
Molecular FormulaC28H26IN3O6
Molecular Weight627.44 g/mol
Exact Mass627.09
IUPAC Nametert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(I)cc2cnc(N(C(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cc21
InChIInChI=1S/C28H26IN3O6/c1-28(2,3)38-27(35)31-22-15-24(30-16-21(22)14-23(31)29)32(25(33)36-17-19-10-6-4-7-11-19)26(34)37-18-20-12-8-5-9-13-20/h4-16H,17-18H2,1-3H3
InChIKeyUQTVNSRNIPNNTE-UHFFFAOYSA-N
XLogP6.90
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.44
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate
CID 142728122
tert-butyl (3R,4R)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 178194691
CID 153276556
CID 153276556
2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
CID 174682016
tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate
CID 172880606
tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 154465946
2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22902175
tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate
CID 24902082
tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 163220102
tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate
CID 167445473
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate (CID 167488870) is tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(I)cc2cnc(N(C(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cc21.
What is the InChIKey of tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is UQTVNSRNIPNNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26IN3O6/c1-28(2,3)38-27(35)31-22-15-24(30-16-21(22)14-23(31)29)32(25(33)36-17-19-10-6-4-7-11-19)26(34)37-18-20-12-8-5-9-13-20/h4-16H,17-18H2,1-3H3.
What are the key properties of tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 627.44 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[bis(phenylmethoxycarbonyl)amino]-2-iodopyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 167488870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).