tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate

C34H36ClN5O3 — CID 138578932

IUPACtert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
SMILESCc1c(-c2cc3ccccc3n2Cc2ccc(Cl)cc2)nc2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccn12
InChIInChI=1S/C34H36ClN5O3/c1-22-31(29-18-24-8-5-6-10-28(24)40(29)20-23-11-13-26(35)14-12-23)37-30-19-25(15-17-39(22)30)32(41)38-16-7-9-27(21-38)36-33(42)43-34(2,3)4/h5-6,8,10-15,17-19,27H,7,9,16,20-21H2,1-4H3,(H,36,42)/t27-/m1/s1
InChIKeyCOHKPALSCLIAPR-HHHXNRCGSA-N
MW598.15 g/mol
LogP7.10
Rot. Bonds5

About tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate (PubChem CID 138578932) has the molecular formula C34H36ClN5O3 and a molecular weight of 598.15 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
PubChem CID138578932
Molecular FormulaC34H36ClN5O3
Molecular Weight598.15 g/mol
Exact Mass597.25
IUPAC Nametert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
SMILESCc1c(-c2cc3ccccc3n2Cc2ccc(Cl)cc2)nc2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccn12
InChIInChI=1S/C34H36ClN5O3/c1-22-31(29-18-24-8-5-6-10-28(24)40(29)20-23-11-13-26(35)14-12-23)37-30-19-25(15-17-39(22)30)32(41)38-16-7-9-27(21-38)36-33(42)43-34(2,3)4/h5-6,8,10-15,17-19,27H,7,9,16,20-21H2,1-4H3,(H,36,42)/t27-/m1/s1
InChIKeyCOHKPALSCLIAPR-HHHXNRCGSA-N
XLogP7.10
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.15
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate (CID 138578932) is tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate is Cc1c(-c2cc3ccccc3n2Cc2ccc(Cl)cc2)nc2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccn12.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?
The InChIKey is COHKPALSCLIAPR-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H36ClN5O3/c1-22-31(29-18-24-8-5-6-10-28(24)40(29)20-23-11-13-26(35)14-12-23)37-30-19-25(15-17-39(22)30)32(41)38-16-7-9-27(21-38)36-33(42)43-34(2,3)4/h5-6,8,10-15,17-19,27H,7,9,16,20-21H2,1-4H3,(H,36,42)/t27-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 598.15 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 138578932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).