N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

C28H36N2O4 — CID 46186925

IUPACN-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3ccc4c(c3)cc(C(C)(C)C)n4C[C@@H](O)CO)CC2(C)C)cc1
InChIInChI=1S/C28H36N2O4/c1-26(2,3)24-14-18-13-20(9-12-23(18)30(24)15-21(32)16-31)29-25(33)28(17-27(28,4)5)19-7-10-22(34-6)11-8-19/h7-14,21,31-32H,15-17H2,1-6H3,(H,29,33)/t21-,28?/m1/s1
InChIKeyPHOBEWKRVYAPEY-IHKRANBOSA-N
MW464.61 g/mol
LogP4.61
Rot. Bonds7

About N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 46186925) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID46186925
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC NameN-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3ccc4c(c3)cc(C(C)(C)C)n4C[C@@H](O)CO)CC2(C)C)cc1
InChIInChI=1S/C28H36N2O4/c1-26(2,3)24-14-18-13-20(9-12-23(18)30(24)15-21(32)16-31)29-25(33)28(17-27(28,4)5)19-7-10-22(34-6)11-8-19/h7-14,21,31-32H,15-17H2,1-6H3,(H,29,33)/t21-,28?/m1/s1
InChIKeyPHOBEWKRVYAPEY-IHKRANBOSA-N
XLogP4.61
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 46186925) is N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide is COc1ccc(C2(C(=O)Nc3ccc4c(c3)cc(C(C)(C)C)n4C[C@@H](O)CO)CC2(C)C)cc1.
What is the InChIKey of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is PHOBEWKRVYAPEY-IHKRANBOSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-26(2,3)24-14-18-13-20(9-12-23(18)30(24)15-21(32)16-31)29-25(33)28(17-27(28,4)5)19-7-10-22(34-6)11-8-19/h7-14,21,31-32H,15-17H2,1-6H3,(H,29,33)/t21-,28?/m1/s1.
What are the key properties of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 46186925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).