methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H37ClN4O4 — CID 130347745

IUPACmethyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2cc3cccc(Cl)c3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H37ClN4O4/c1-45-37(44)42-35(33(25-12-4-2-5-13-25)26-14-6-3-7-15-26)36(43)41-30-18-9-8-11-24(30)19-20-28-22-39-32(23-46-28)31-21-27-16-10-17-29(38)34(27)40-31/h2-18,21,28,32-33,35,39-40H,19-20,22-23H2,1H3,(H,41,43)(H,42,44)/t28-,32+,35?/m1/s1
InChIKeyHTPBKBFTYCDHFE-SBFQGKBKSA-N
MW637.18 g/mol
LogP6.98
Rot. Bonds10

About methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 130347745) has the molecular formula C37H37ClN4O4 and a molecular weight of 637.18 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID130347745
Molecular FormulaC37H37ClN4O4
Molecular Weight637.18 g/mol
Exact Mass636.25
IUPAC Namemethyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2cc3cccc(Cl)c3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H37ClN4O4/c1-45-37(44)42-35(33(25-12-4-2-5-13-25)26-14-6-3-7-15-26)36(43)41-30-18-9-8-11-24(30)19-20-28-22-39-32(23-46-28)31-21-27-16-10-17-29(38)34(27)40-31/h2-18,21,28,32-33,35,39-40H,19-20,22-23H2,1H3,(H,41,43)(H,42,44)/t28-,32+,35?/m1/s1
InChIKeyHTPBKBFTYCDHFE-SBFQGKBKSA-N
XLogP6.98
TPSA104.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.18
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 130347745) is methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2cc3cccc(Cl)c3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is HTPBKBFTYCDHFE-SBFQGKBKSA-N. The full InChI is InChI=1S/C37H37ClN4O4/c1-45-37(44)42-35(33(25-12-4-2-5-13-25)26-14-6-3-7-15-26)36(43)41-30-18-9-8-11-24(30)19-20-28-22-39-32(23-46-28)31-21-27-16-10-17-29(38)34(27)40-31/h2-18,21,28,32-33,35,39-40H,19-20,22-23H2,1H3,(H,41,43)(H,42,44)/t28-,32+,35?/m1/s1.
What are the key properties of methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 637.18 g/mol, XLogP of 6.98, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[2-[(2R,5R)-5-(7-chloro-1H-indol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 130347745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).