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

C22H28N4O3 — CID 66933305

IUPACpropan-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
SMILESCC(C)OC(=O)N[C@H]1Cc2c(n(C[C@@H]3[C@H](O)CCN3C)c3ccc(C#N)cc23)C1
InChIInChI=1S/C22H28N4O3/c1-13(2)29-22(28)24-15-9-17-16-8-14(11-23)4-5-18(16)26(19(17)10-15)12-20-21(27)6-7-25(20)3/h4-5,8,13,15,20-21,27H,6-7,9-10,12H2,1-3H3,(H,24,28)/t15-,20+,21+/m0/s1
InChIKeyGAVLUGRJEJKCRF-IWMITWMQSA-N
MW396.49 g/mol
LogP2.18
Rot. Bonds4

About 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

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 (PubChem CID 66933305) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID66933305
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namepropan-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
SMILESCC(C)OC(=O)N[C@H]1Cc2c(n(C[C@@H]3[C@H](O)CCN3C)c3ccc(C#N)cc23)C1
InChIInChI=1S/C22H28N4O3/c1-13(2)29-22(28)24-15-9-17-16-8-14(11-23)4-5-18(16)26(19(17)10-15)12-20-21(27)6-7-25(20)3/h4-5,8,13,15,20-21,27H,6-7,9-10,12H2,1-3H3,(H,24,28)/t15-,20+,21+/m0/s1
InChIKeyGAVLUGRJEJKCRF-IWMITWMQSA-N
XLogP2.18
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)N[C@H]1Cc2c(n(C[C@@H]3[C@H](O)CCN3C)c3ccc(C#N)cc23)C1.
What is the InChIKey of 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?
The InChIKey is GAVLUGRJEJKCRF-IWMITWMQSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-13(2)29-22(28)24-15-9-17-16-8-14(11-23)4-5-18(16)26(19(17)10-15)12-20-21(27)6-7-25(20)3/h4-5,8,13,15,20-21,27H,6-7,9-10,12H2,1-3H3,(H,24,28)/t15-,20+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 396.49 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66933305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).