N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide

C22H27FN4O2 — CID 146394716

IUPACN-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
SMILESCc1ccc(F)c2c1NC(C(=O)Nc1cccc(N3C[C@H](O)[C@@H](N(C)C)C3)c1)C2
InChIInChI=1S/C22H27FN4O2/c1-13-7-8-17(23)16-10-18(25-21(13)16)22(29)24-14-5-4-6-15(9-14)27-11-19(26(2)3)20(28)12-27/h4-9,18-20,25,28H,10-12H2,1-3H3,(H,24,29)/t18?,19-,20-/m0/s1
InChIKeyVJYXCMOZBGIEEN-YPJRHXLCSA-N
MW398.48 g/mol
LogP2.22
Rot. Bonds4

About N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide

N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 146394716) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID146394716
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
SMILESCc1ccc(F)c2c1NC(C(=O)Nc1cccc(N3C[C@H](O)[C@@H](N(C)C)C3)c1)C2
InChIInChI=1S/C22H27FN4O2/c1-13-7-8-17(23)16-10-18(25-21(13)16)22(29)24-14-5-4-6-15(9-14)27-11-19(26(2)3)20(28)12-27/h4-9,18-20,25,28H,10-12H2,1-3H3,(H,24,29)/t18?,19-,20-/m0/s1
InChIKeyVJYXCMOZBGIEEN-YPJRHXLCSA-N
XLogP2.22
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3S,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146395557
N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146394742
N-[3-(4-acetylpiperazin-1-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146394733
N-[3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146643349
N-[3-(2-cyclopropylmorpholin-4-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146394809
4-fluoro-7-methyl-N-[3-(1,2,4-triazolidin-1-yl)phenyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 146395475
4-fluoro-7-methyl-N-[3-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 146395048
4-fluoro-7-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 146644349
4-fluoro-N-[3-[2-(methoxymethyl)morpholin-4-yl]phenyl]-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146394933
N-[3-(5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146395528
4-fluoro-7-methyl-N-[3-(pyrrolidine-2-carbonylamino)phenyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 146395559
4-fluoro-N-[3-[7-(2-methoxyethyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146643730

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide (CID 146394716) is N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide is Cc1ccc(F)c2c1NC(C(=O)Nc1cccc(N3C[C@H](O)[C@@H](N(C)C)C3)c1)C2.
What is the InChIKey of N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is VJYXCMOZBGIEEN-YPJRHXLCSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-13-7-8-17(23)16-10-18(25-21(13)16)22(29)24-14-5-4-6-15(9-14)27-11-19(26(2)3)20(28)12-27/h4-9,18-20,25,28H,10-12H2,1-3H3,(H,24,29)/t18?,19-,20-/m0/s1.
What are the key properties of N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 146394716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).