propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate

C25H30ClN3O4 — CID 58149387

IUPACpropan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1Cc2c(n(C[C@@H]3[C@H](OC(=O)CCl)CCN3C)c3ccc(C#N)cc23)C1
InChIInChI=1S/C25H30ClN3O4/c1-15(2)32-24(30)11-17-9-19-18-8-16(13-27)4-5-20(18)29(21(19)10-17)14-22-23(6-7-28(22)3)33-25(31)12-26/h4-5,8,15,17,22-23H,6-7,9-12,14H2,1-3H3/t17-,22+,23+/m0/s1
InChIKeyRQTJHFNMGXHSQA-JJEOQYAHSA-N
MW471.99 g/mol
LogP3.42
Rot. Bonds7

About propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate

propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate (PubChem CID 58149387) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
PubChem CID58149387
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Namepropan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1Cc2c(n(C[C@@H]3[C@H](OC(=O)CCl)CCN3C)c3ccc(C#N)cc23)C1
InChIInChI=1S/C25H30ClN3O4/c1-15(2)32-24(30)11-17-9-19-18-8-16(13-27)4-5-20(18)29(21(19)10-17)14-22-23(6-7-28(22)3)33-25(31)12-26/h4-5,8,15,17,22-23H,6-7,9-12,14H2,1-3H3/t17-,22+,23+/m0/s1
InChIKeyRQTJHFNMGXHSQA-JJEOQYAHSA-N
XLogP3.42
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate with MolForge

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Related Compounds

propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
CID 58149396
propan-2-yl N-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
CID 66933305
propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
CID 58149401
propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
CID 58149406
propan-2-yl N-[(2S)-6-cyano-9-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydrocarbazol-2-yl]carbamate
CID 156811582
propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
CID 66933640
9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile
CID 143383356
N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
CID 59161214
2-methylpropyl N-[7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
CID 59242706
propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
CID 67251093
9-(cyclopropylmethyl)carbazole-3-carbonitrile
CID 117368332
molecular iodine;propan-2-yl N-[(2S)-7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate;propan-2-yl N-[(2S)-7-cyano-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]carbamate;pyridin-2-ylmethanol;triiodide
CID 160968572

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate (CID 58149387) is propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate is CC(C)OC(=O)C[C@H]1Cc2c(n(C[C@@H]3[C@H](OC(=O)CCl)CCN3C)c3ccc(C#N)cc23)C1.
What is the InChIKey of propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?
The InChIKey is RQTJHFNMGXHSQA-JJEOQYAHSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-15(2)32-24(30)11-17-9-19-18-8-16(13-27)4-5-20(18)29(21(19)10-17)14-22-23(6-7-28(22)3)33-25(31)12-26/h4-5,8,15,17,22-23H,6-7,9-12,14H2,1-3H3/t17-,22+,23+/m0/s1.
What are the key properties of propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?
propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate has a molecular weight of 471.99 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate is sourced from PubChem (CID 58149387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).