3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine

C51H54N4O3S2 — CID 157146014

IUPAC3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine
SMILESC.O=S1(=O)CCCc2ccccc21.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1cnc2[nH]ccc2c1
InChIInChI=1S/C9H10O2S.C9H10O.C9H10S.2C8H7N.C7H6N2.CH4/c10-12(11)7-3-5-8-4-1-2-6-9(8)12;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;/h1-2,4,6H,3,5,7H2;2*1-2,4,6H,3,5,7H2;2*1-6,9H;1-5H,(H,8,9);1H4
InChIKeyAKSCXNDNAFPFDO-UHFFFAOYSA-N
MW835.15 g/mol
LogP12.68
Rot. Bonds

About 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine

3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine (PubChem CID 157146014) has the molecular formula C51H54N4O3S2 and a molecular weight of 835.15 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine
PubChem CID157146014
Molecular FormulaC51H54N4O3S2
Molecular Weight835.15 g/mol
Exact Mass834.36
IUPAC Name3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine
SMILESC.O=S1(=O)CCCc2ccccc21.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1cnc2[nH]ccc2c1
InChIInChI=1S/C9H10O2S.C9H10O.C9H10S.2C8H7N.C7H6N2.CH4/c10-12(11)7-3-5-8-4-1-2-6-9(8)12;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;/h1-2,4,6H,3,5,7H2;2*1-2,4,6H,3,5,7H2;2*1-6,9H;1-5H,(H,8,9);1H4
InChIKeyAKSCXNDNAFPFDO-UHFFFAOYSA-N
XLogP12.68
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.15
LogP ≤ 512.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate
CID 58790780
N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfonamide
CID 58790915
N-[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfonamide
CID 58791061
N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide
CID 143364252
N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide
CID 143364258
1-benzofuran;1-benzothiophene;ethane;1H-indole;1,8-naphthyridine
CID 157990680
9H-carbazole;5H-pyrazino[2,3-b]indole;9H-thioxanthene;9H-xanthene
CID 158370144
1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;3,4-dihydro-2H-chromene;1H-indole;1H-pyrrolo[2,3-b]pyridine;quinoline
CID 159762603
1-benzofuran;1-benzothiophene;1H-indole;1,8-naphthyridine;quinoline
CID 159824931
N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(3,4-dihydro-1H-isochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 165098272

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine (CID 157146014) is 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine is C.O=S1(=O)CCCc2ccccc21.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1cnc2[nH]ccc2c1.
What is the InChIKey of 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine?
The InChIKey is AKSCXNDNAFPFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S.C9H10O.C9H10S.2C8H7N.C7H6N2.CH4/c10-12(11)7-3-5-8-4-1-2-6-9(8)12;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-3-5-9-7(6)8-4-1;/h1-2,4,6H,3,5,7H2;2*1-2,4,6H,3,5,7H2;2*1-6,9H;1-5H,(H,8,9);1H4.
What are the key properties of 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine?
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine has a molecular weight of 835.15 g/mol, XLogP of 12.68, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;3,4-dihydro-2H-thiochromene 1,1-dioxide;bis(1H-indole);methane;1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157146014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).