tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate

C20H28N4O3 — CID 175593411

IUPACtert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1cc2c(N3CC[C@@H](N(C)C(=O)OC(C)(C)C)C3)ccc(C(N)=O)c2[nH]1
InChIInChI=1S/C20H28N4O3/c1-12-10-15-16(7-6-14(18(21)25)17(15)22-12)24-9-8-13(11-24)23(5)19(26)27-20(2,3)4/h6-7,10,13,22H,8-9,11H2,1-5H3,(H2,21,25)/t13-/m1/s1
InChIKeyFOEFRQXZUZFATF-CYBMUJFWSA-N
MW372.47 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 175593411) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID175593411
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nametert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1cc2c(N3CC[C@@H](N(C)C(=O)OC(C)(C)C)C3)ccc(C(N)=O)c2[nH]1
InChIInChI=1S/C20H28N4O3/c1-12-10-15-16(7-6-14(18(21)25)17(15)22-12)24-9-8-13(11-24)23(5)19(26)27-20(2,3)4/h6-7,10,13,22H,8-9,11H2,1-5H3,(H2,21,25)/t13-/m1/s1
InChIKeyFOEFRQXZUZFATF-CYBMUJFWSA-N
XLogP3.02
TPSA91.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate (CID 175593411) is tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate is Cc1cc2c(N3CC[C@@H](N(C)C(=O)OC(C)(C)C)C3)ccc(C(N)=O)c2[nH]1.
What is the InChIKey of tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is FOEFRQXZUZFATF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-12-10-15-16(7-6-14(18(21)25)17(15)22-12)24-9-8-13(11-24)23(5)19(26)27-20(2,3)4/h6-7,10,13,22H,8-9,11H2,1-5H3,(H2,21,25)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 372.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 175593411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).