propan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate

C22H32N4O3 — CID 89117709

IUPACpropan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-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]3N(C)CC[C@@]3(C)O)c3ccc(N)cc23)C1
InChIInChI=1S/C22H32N4O3/c1-13(2)29-21(27)24-15-10-17-16-9-14(23)5-6-18(16)26(19(17)11-15)12-20-22(3,28)7-8-25(20)4/h5-6,9,13,15,20,28H,7-8,10-12,23H2,1-4H3,(H,24,27)/t15-,20-,22+/m0/s1
InChIKeyPTSICWVZEZRWMR-GJULWVSJSA-N
MW400.52 g/mol
LogP2.28
Rot. Bonds4

About propan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate

propan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate (PubChem CID 89117709) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
PubChem CID89117709
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Namepropan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-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]3N(C)CC[C@@]3(C)O)c3ccc(N)cc23)C1
InChIInChI=1S/C22H32N4O3/c1-13(2)29-21(27)24-15-10-17-16-9-14(23)5-6-18(16)26(19(17)11-15)12-20-22(3,28)7-8-25(20)4/h5-6,9,13,15,20,28H,7-8,10-12,23H2,1-4H3,(H,24,27)/t15-,20-,22+/m0/s1
InChIKeyPTSICWVZEZRWMR-GJULWVSJSA-N
XLogP2.28
TPSA92.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
CID 89117726
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 N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
CID 66933640
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
N-[6-amino-9-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
CID 89098778
propan-2-yl N-[(2S)-6-cyano-9-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydrocarbazol-2-yl]carbamate
CID 156811582
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
methyl (2R)-7-amino-4-methyl-2,3-dihydro-1H-cyclopenta[b]indole-2-carboxylate
CID 99996425
(2R)-7-amino-4-methyl-2,3-dihydro-1H-cyclopenta[b]indole-2-carboxylic acid
CID 99996433
ethyl N-[7-(methoxyiminomethyl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
CID 123273300
propan-2-yl N-(1-methylazetidin-3-yl)carbamate
CID 131006466
propan-2-yl N-[7-[(2,4-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 155874905

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate (CID 89117709) is propan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-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-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-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]3N(C)CC[C@@]3(C)O)c3ccc(N)cc23)C1.
What is the InChIKey of propan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The InChIKey is PTSICWVZEZRWMR-GJULWVSJSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-13(2)29-21(27)24-15-10-17-16-9-14(23)5-6-18(16)26(19(17)11-15)12-20-22(3,28)7-8-25(20)4/h5-6,9,13,15,20,28H,7-8,10-12,23H2,1-4H3,(H,24,27)/t15-,20-,22+/m0/s1.
What are the key properties of propan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
propan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate has a molecular weight of 400.52 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S)-7-amino-4-[[(2S,3R)-3-hydroxy-1,3-dimethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate is sourced from PubChem (CID 89117709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).