(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide

C21H22N4O3 — CID 8927914

IUPAC(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide
SMILESNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C21H22N4O3/c22-21(27)25-18(11-13-12-23-16-7-3-1-5-14(13)16)20(26)24-17-9-10-28-19-8-4-2-6-15(17)19/h1-8,12,17-18,23H,9-11H2,(H,24,26)(H3,22,25,27)/t17-,18-/m0/s1
InChIKeyBFRSTXNRRPMNLA-ROUUACIJSA-N
MW378.43 g/mol
LogP2.39
Rot. Bonds5

About (2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide

(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 8927914) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID8927914
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide
SMILESNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C21H22N4O3/c22-21(27)25-18(11-13-12-23-16-7-3-1-5-14(13)16)20(26)24-17-9-10-28-19-8-4-2-6-15(17)19/h1-8,12,17-18,23H,9-11H2,(H,24,26)(H3,22,25,27)/t17-,18-/m0/s1
InChIKeyBFRSTXNRRPMNLA-ROUUACIJSA-N
XLogP2.39
TPSA109.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 30442437
[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 30442448
(2S)-2-(carbamoylamino)-N-[(1R)-1-cyclopropylethyl]-3-(1H-indol-3-yl)propanamide
CID 33044135
2-(carbamoylamino)-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide
CID 71902105
[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 25394030
(2R)-2-acetamido-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(1H-indol-3-yl)propanamide
CID 41414808
N-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 60663725
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575
[1-(2,6-dimethylmorpholin-4-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 17433076
2-(carbamoylamino)-3-(1H-indol-3-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]propanamide
CID 86966289
N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 110286344
2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide (CID 8927914) is (2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide is NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCOc2ccccc21.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is BFRSTXNRRPMNLA-ROUUACIJSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-21(27)25-18(11-13-12-23-16-7-3-1-5-14(13)16)20(26)24-17-9-10-28-19-8-4-2-6-15(17)19/h1-8,12,17-18,23H,9-11H2,(H,24,26)(H3,22,25,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 378.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 8927914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).