N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide

C18H22ClN3O3 — CID 68907064

IUPACN-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide
SMILESCC1(C)O[C@H]2C[C@H](N)[C@H](NC(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@H]2O1
InChIInChI=1S/C18H22ClN3O3/c1-18(2)24-15-7-11(20)13(8-16(15)25-18)22-17(23)14-6-9-5-10(19)3-4-12(9)21-14/h3-6,11,13,15-16,21H,7-8,20H2,1-2H3,(H,22,23)/t11-,13+,15-,16+/m0/s1
InChIKeyUCOCWKZIZJONBO-RUAUBTSSSA-N
MW363.85 g/mol
LogP2.56
Rot. Bonds2

About N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide

N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide (PubChem CID 68907064) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide
PubChem CID68907064
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC NameN-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide
SMILESCC1(C)O[C@H]2C[C@H](N)[C@H](NC(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@H]2O1
InChIInChI=1S/C18H22ClN3O3/c1-18(2)24-15-7-11(20)13(8-16(15)25-18)22-17(23)14-6-9-5-10(19)3-4-12(9)21-14/h3-6,11,13,15-16,21H,7-8,20H2,1-2H3,(H,22,23)/t11-,13+,15-,16+/m0/s1
InChIKeyUCOCWKZIZJONBO-RUAUBTSSSA-N
XLogP2.56
TPSA89.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(3aS,5R,6S,7aR)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide
CID 68905442
N-[(1R,2R)-2-aminocyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442871
N-[(1R,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-1H-indole-2-carboxamide
CID 18442852
ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 67056797
N-[(1R,2R)-2-amino-4,4-bis(methoxymethyl)cyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442866
N-[(1R,2S)-2-amino-4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]-5-chloro-1H-indole-2-carboxamide;hydrochloride
CID 70662076
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
N-[(4R)-4-amino-2-oxopyrrolidin-3-yl]-5-chloro-1H-indole-2-carboxamide
CID 141094418
5-chloro-N-[(1S,2R,4S)-2-methyl-4-(methylsulfonylmethyl)cyclohexyl]-1H-indole-2-carboxamide
CID 58208842
tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 68602421
[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid
CID 67056443
5-chloro-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1H-indole-2-carboxamide
CID 154568197

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide?
The IUPAC name of N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide (CID 68907064) is N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide is CC1(C)O[C@H]2C[C@H](N)[C@H](NC(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@H]2O1.
What is the InChIKey of N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide?
The InChIKey is UCOCWKZIZJONBO-RUAUBTSSSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-18(2)24-15-7-11(20)13(8-16(15)25-18)22-17(23)14-6-9-5-10(19)3-4-12(9)21-14/h3-6,11,13,15-16,21H,7-8,20H2,1-2H3,(H,22,23)/t11-,13+,15-,16+/m0/s1.
What are the key properties of N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide?
N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide is sourced from PubChem (CID 68907064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).