prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate

C27H35N3O4 — CID 89200790

IUPACprop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate
SMILESC=C(C)OC(=O)N[C@H]1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CCC(C3CCOCC3)C2)C1
InChIInChI=1S/C27H35N3O4/c1-17(2)34-27(32)28-21-8-11-30(16-21)26(31)20-5-7-25-23(15-20)22-14-19(4-6-24(22)29(25)3)18-9-12-33-13-10-18/h5,7,15,18-19,21H,1,4,6,8-14,16H2,2-3H3,(H,28,32)/t19?,21-/m0/s1
InChIKeyCBTWCOIUHGZRAQ-QWAKEFERSA-N
MW465.59 g/mol
LogP4.18
Rot. Bonds4

About prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate

prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 89200790) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID89200790
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Nameprop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate
SMILESC=C(C)OC(=O)N[C@H]1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CCC(C3CCOCC3)C2)C1
InChIInChI=1S/C27H35N3O4/c1-17(2)34-27(32)28-21-8-11-30(16-21)26(31)20-5-7-25-23(15-20)22-14-19(4-6-24(22)29(25)3)18-9-12-33-13-10-18/h5,7,15,18-19,21H,1,4,6,8-14,16H2,2-3H3,(H,28,32)/t19?,21-/m0/s1
InChIKeyCBTWCOIUHGZRAQ-QWAKEFERSA-N
XLogP4.18
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]cyclopropanecarboxamide
CID 25195676
[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid
CID 67249290
N-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
CID 25195564
[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-4-yl]carbamic acid
CID 67249815
tert-butyl N-[(3S)-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamate;N-[(3S)-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]cyclopropanecarboxamide
CID 159556903
(3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 25195562
2-cyclopropyl-N-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetamide
CID 25195783
(3S)-N-ethyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 25195780
tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 158950580
N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25196550
N-[3-(cyclopropylamino)-3-oxopropyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25196664
N-[3-(cyclopropylamino)-3-oxopropyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 161292285

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate (CID 89200790) is prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate is C=C(C)OC(=O)N[C@H]1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CCC(C3CCOCC3)C2)C1.
What is the InChIKey of prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is CBTWCOIUHGZRAQ-QWAKEFERSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-17(2)34-27(32)28-21-8-11-30(16-21)26(31)20-5-7-25-23(15-20)22-14-19(4-6-24(22)29(25)3)18-9-12-33-13-10-18/h5,7,15,18-19,21H,1,4,6,8-14,16H2,2-3H3,(H,28,32)/t19?,21-/m0/s1.
What are the key properties of prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate?
prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 89200790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).