ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid

C21H29N3O4 — CID 166721034

IUPACethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid
SMILESCCN(C(=O)O)[C@H]1CCN(C2CCC3(CC2)C(=O)Nc2ccc(OC)cc23)C1
InChIInChI=1S/C21H29N3O4/c1-3-24(20(26)27)15-8-11-23(13-15)14-6-9-21(10-7-14)17-12-16(28-2)4-5-18(17)22-19(21)25/h4-5,12,14-15H,3,6-11,13H2,1-2H3,(H,22,25)(H,26,27)/t14?,15-,21?/m0/s1
InChIKeyKRKAAXONRQQRDB-DBWCEAHUSA-N
MW387.48 g/mol
LogP2.90
Rot. Bonds4

About ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid

ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 166721034) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nameethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID166721034
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nameethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid
SMILESCCN(C(=O)O)[C@H]1CCN(C2CCC3(CC2)C(=O)Nc2ccc(OC)cc23)C1
InChIInChI=1S/C21H29N3O4/c1-3-24(20(26)27)15-8-11-23(13-15)14-6-9-21(10-7-14)17-12-16(28-2)4-5-18(17)22-19(21)25/h4-5,12,14-15H,3,6-11,13H2,1-2H3,(H,22,25)(H,26,27)/t14?,15-,21?/m0/s1
InChIKeyKRKAAXONRQQRDB-DBWCEAHUSA-N
XLogP2.90
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl-[(3S)-1-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid
CID 166721048
[(3S)-1-[1'-(2-amino-2-oxoethyl)-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 166720999
(3S)-1'-[2-(2-chloro-4-methoxyphenyl)acetyl]-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103769
5-methoxy-1'-[3-(4-methoxyphenyl)propanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53177050
[(3S)-1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid
CID 138706418
ethyl 2-[(3R)-1-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]acetate
CID 148646150
(3S)-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 99728181
5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 15043286
5-methoxy-1'-(2-phenoxyacetyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53177042
ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate
CID 134439013
tert-butyl (3S)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706343
tert-butyl (3R)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706344

Frequently Asked Questions

What is the IUPAC name of ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid (CID 166721034) is ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid is CCN(C(=O)O)[C@H]1CCN(C2CCC3(CC2)C(=O)Nc2ccc(OC)cc23)C1.
What is the InChIKey of ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is KRKAAXONRQQRDB-DBWCEAHUSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-3-24(20(26)27)15-8-11-23(13-15)14-6-9-21(10-7-14)17-12-16(28-2)4-5-18(17)22-19(21)25/h4-5,12,14-15H,3,6-11,13H2,1-2H3,(H,22,25)(H,26,27)/t14?,15-,21?/m0/s1.
What are the key properties of ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid?
ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 387.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(3S)-1-(5-methoxy-2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 166721034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).